Version2.4 2021-04-29T23:28:16Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 31-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CSc1cccc(c1)NC(=O)Oc2ccc(cc2)Br C01753727 RHF 6-31G(d) (6D,7F) CSc1cccc(c1)NC(=O)Oc2ccc(cc2)Br C01[X(C14H12Br1N1O2S1)] 87 C1 328 CSc1cccc(c1)NC(=O)Oc1ccc(cc1)Br CSc1cccc(c1)NC(=O)Oc1ccc(cc1)Br CSc1cccc(NC(=O)Oc2ccc(Br)cc2)c1 InChIKey=GNZVAYMZBOEMKG-UHFFFAOYSA-N InChI=1S/C14H12BrNO2S/c1-19-13-4-2-3-11(9-13)16-14(17)18-12-7-5-10(15)6-8-12/h2-9H,1H3,(H,16,17) InChI=1/C14H12BrNO2S/c1-19-13-4-2-3-11(9-13)16-14(17)18-12-7-5-10(15)6-8-12/h2-9H,1H3,(H,16,17)/f/h16H CSc1cccc(c1)NC(=O)Oc2ccc(cc2)Br C01[X(C14H12Br1N1O2S1)] 87 C01 328 CSc1cccc(c1)NC(=O)Oc1ccc(cc1)Br CS[C]1[CH][CH][CH][C]([CH]1)NC(=O)O[C]1[CH][CH][C]([CH][CH]1)Br CS[C]1[CH][CH][CH][C]([CH]1)NC(=O)O[C]2[CH][CH][C](Br)[CH][CH]2 InChIKey=GNZVAYMZBOEMKG-UHFFFAOYSA-N InChI=1S/C14H12BrNO2S/c1-19-13-4-2-3-11(9-13)16-14(17)18-12-7-5-10(15)6-8-12/h2-9H,1H3,(H,16,17) InChI=1/C14H12BrNO2S/c1-19-13-4-2-3-11(9-13)16-14(17)18-12-7-5-10(15)6-8-12/h2-9H,1H3,(H,16,17)/f/h16H 1701.3787531366 -3708.7463342 1-A 13887.2818 85 243 328 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.06618 -91.94598 -64.47768 -58.61718 -58.61533 -58.61521 -20.63270 -20.55173 -15.61783 -11.42484 -11.31678 -11.30164 -11.29847 -11.27661 -11.25785 -11.25775 -11.25699 -11.25276 -11.25200 -11.24652 -11.23741 -11.23383 -11.23062 -9.72600 -8.95593 -7.47526 -7.46644 -7.46639 -6.63898 -6.63735 -6.63546 -3.21419 -3.20992 -3.20988 -3.19965 -3.19964 -1.50283 -1.39137 -1.28048 -1.18570 -1.16324 -1.08056 -1.06930 -1.04507 -1.02721 -1.00812 -0.97529 -0.89561 -0.89118 -0.86803 -0.83965 -0.80607 -0.79406 -0.76615 -0.72017 -0.70525 -0.69874 -0.67511 -0.65692 -0.65114 -0.63652 -0.62836 -0.61744 -0.61309 -0.60388 -0.60038 -0.59538 -0.55807 -0.55444 -0.53490 -0.53051 -0.52658 -0.50509 -0.50264 -0.49418 -0.46604 -0.46442 -0.44275 -0.43392 -0.41366 -0.39441 -0.35763 -0.33248 -0.32173 -0.29825 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.12407 0.12510 0.13454 0.14029 0.16642 0.19308 0.21990 0.23211 0.24333 0.25899 0.26658 0.27994 0.28159 0.29086 0.30070 0.30119 0.31545 0.33055 0.33804 0.34451 0.35750 0.36368 0.36461 0.38486 0.43024 0.44168 0.44466 0.45343 0.46456 0.48072 0.49959 0.50569 0.52169 0.52738 0.53628 0.55962 0.56555 0.58133 0.59293 0.60991 0.62549 0.63731 0.65292 0.66584 0.66924 0.67237 0.69089 0.69289 0.71603 0.71736 0.72210 0.72487 0.73799 0.74965 0.75658 0.76800 0.77777 0.79477 0.80062 0.80272 0.81183 0.81592 0.82113 0.82409 0.83121 0.83317 0.83517 0.84794 0.86166 0.87123 0.89162 0.90011 0.90493 0.92942 0.93220 0.94514 0.96820 0.97344 0.99507 1.00537 1.01491 1.03048 1.05018 1.05790 1.06381 1.07851 1.08595 1.10020 1.10207 1.10979 1.11344 1.11687 1.12682 1.12901 1.13443 1.13938 1.14761 1.16122 1.17416 1.18704 1.18817 1.20159 1.21088 1.22488 1.23742 1.24588 1.25050 1.26055 1.27588 1.28597 1.31383 1.32188 1.32740 1.33647 1.35804 1.38958 1.39778 1.41228 1.42790 1.45656 1.46433 1.47085 1.49597 1.49830 1.50780 1.54062 1.56107 1.58648 1.62126 1.63679 1.65775 1.67710 1.68703 1.69954 1.70712 1.71879 1.72284 1.73258 1.75617 1.75975 1.76547 1.79311 1.82605 1.83186 1.84174 1.84542 1.85214 1.88281 1.93865 1.98772 1.99440 2.01091 2.04293 2.08063 2.08629 2.10128 2.11756 2.13808 2.14380 2.16087 2.18804 2.20192 2.21304 2.22242 2.26221 2.26677 2.27537 2.30452 2.30503 2.32715 2.35070 2.39841 2.40481 2.40778 2.42933 2.44322 2.45567 2.46294 2.46960 2.48373 2.49124 2.49864 2.53871 2.54894 2.56875 2.57102 2.60668 2.61368 2.62163 2.62783 2.63643 2.69759 2.70934 2.71507 2.77155 2.79774 2.82931 2.88923 2.94046 2.94735 2.95808 2.98531 2.99606 3.00759 3.03534 3.06090 3.07289 3.09911 3.11052 3.11368 3.13313 3.15324 3.17535 3.21506 3.24458 3.29304 3.37897 3.40884 3.47580 3.63609 3.73681 3.79427 3.83947 4.37005 4.48600 4.49468 4.51829 4.52639 4.55692 4.56009 4.58823 4.61270 4.62032 4.71509 4.75349 4.76846 4.78945 4.90558 4.96787 5.15575 5.18464 9.27778 74.48373 11.49182 2.9633 -3.7013 -0.2585 4.7484 |XX|YY|ZZ|XY|XZ|YZ| -113.4051 -123.8674 -128.9653 -2.1974 -1.1785 -3.5278 |XX|YY|ZZ|XY|XZ|YZ| 8.6742 -1.7881 -6.8860 -2.1974 -1.1785 -3.5278 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 100.4546 -2.3802 0.5830 -31.1907 15.8566 12.1994 -93.9159 6.7270 2.1030 18.5986 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -13570.8829 -1373.1957 -322.6076 84.8550 -33.9362 -180.4891 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1445.8809 1469.1520 1519.7897 1559.2729 1587.2731 1620.1617 1637.9579 1651.8562 1669.8330 1726.4349 1784.0057 1785.4989 1803.2446 1807.1291 2005.0647 3230.4119 3317.7724 3318.3481 3353.1501 3375.9406 3392.1551 3401.5454 3410.8290 3414.7235 3417.2984 3444.7508 3882.2590 4.1870 4.7712 4.6585 8.4607 8.5128 7.0138 7.9410 7.3765 9.8956 3.5647 4.4711 4.5254 1.9302 1.9414 7.2811 8.3575 7.1717 6.3148 5.9707 5.5870 2.9771 3.0693 2.9626 1.1301 7.3498 5.0781 7.0556 7.0722 6.2876 2.2114 4.0916 6.0726 4.7755 8.0183 1.4910 5.6773 1.2532 1.9649 1.3744 1.5208 4.3441 3.9168 1.1853 1.4403 1.4987 1.3175 1.4000 3.8667 7.1266 2.5542 1.9826 2.4648 1.8847 2.4078 3.1228 1.1653 1.3847 3.5749 2.8199 3.6342 1.2725 1.2859 1.1807 2.7581 3.1304 1.0513 1.0584 2.0615 2.3224 2.2312 6.7438 4.5726 5.4876 4.4564 10.8668 1.0307 1.1085 1.1050 1.0891 1.0948 1.0911 1.0910 1.0964 1.0930 1.0970 1.0925 1.0782 0.0006 0.0011 0.0014 0.0056 0.0115 0.0267 0.0463 0.1233 0.2009 0.0761 0.1374 0.1643 0.0785 0.0929 0.4449 0.6619 0.6298 0.6960 0.7142 0.6942 0.3829 0.4339 0.5694 0.2298 1.6083 1.2394 1.9975 2.1541 2.1530 0.7620 1.4724 2.2818 2.0347 3.4515 0.6689 2.7265 0.6475 1.0777 0.7765 0.9300 2.6636 2.6780 0.8139 1.0100 1.0606 0.9337 1.0059 2.8111 5.4123 2.0821 1.6519 2.0800 1.6743 2.1916 2.9655 1.1489 1.4344 3.7997 3.1804 4.2227 1.5673 1.6352 1.6067 3.9510 4.6468 1.6258 1.6730 3.3142 3.8154 3.9183 12.6458 8.5889 10.5135 8.5746 25.7399 6.3373 7.1893 7.1691 7.2150 7.3515 7.3975 7.4373 7.5150 7.5090 7.5480 7.6379 9.5742 0.1482 2.1492 2.4683 0.2013 4.1674 0.1400 0.7356 0.8232 0.7968 0.0233 2.5850 3.2678 0.6426 0.1677 3.6923 2.0731 17.8472 8.7612 1.9686 0.2758 0.1139 6.1291 14.6318 92.0416 2.7077 0.6646 0.1192 7.3180 16.7940 11.6827 0.5643 5.3612 10.6086 37.4836 63.2454 13.4588 0.3285 39.7952 0.0738 31.9400 47.4284 5.1855 4.4165 2.0857 6.1181 0.5973 2.5901 53.2102 67.8606 33.2443 2.3978 8.7538 11.1696 11.4965 6.1225 3.1623 9.6782 8.8694 1266.8405 235.8178 1.1235 22.5627 13.5351 6.7466 250.1904 8.0756 39.5047 8.4597 309.1004 665.8644 20.9082 246.6862 29.5868 42.9330 324.0613 30.2157 13.2505 8.9282 11.6549 24.6774 5.1496 2.5309 3.7377 11.5124 3.1711 5.6573 58.4606 8.5748 2.3475 0.8698 2.3331 1.4939 2.1630 0.3501 1.0771 1.6892 2.2662 0.8033 0.4298 1.4099 1.8801 5.8952 0.8445 3.0192 4.6100 1.0469 1.7434 0.1552 0.8182 0.2756 1.2658 1.8197 0.6098 6.5377 7.9921 3.9015 1.1831 1.1169 18.5243 1.3025 1.1329 0.5307 24.0547 2.5386 3.0559 1.1558 2.0080 13.6415 36.1944 6.1910 2.2001 18.4172 1.2191 0.1195 2.7328 3.2620 9.5540 1.7006 4.1508 6.4653 7.7803 0.5859 6.7265 0.5843 5.6646 5.2022 59.4844 1.3246 3.7091 3.8724 0.2746 6.8420 25.7898 9.1512 4.2820 0.7197 6.6325 8.9953 24.0138 101.8085 20.6168 18.4316 126.7477 62.3174 114.8116 60.4937 150.0355 51.5223 52.4236 91.1918 99.1098 126.5168 35.0541 61.7910 0.7477 0.7466 0.7117 0.7403 0.7462 0.7440 0.5482 0.1141 0.2420 0.7374 0.3191 0.4612 0.7240 0.7454 0.7377 0.1660 0.6247 0.1180 0.2589 0.6112 0.5627 0.7486 0.6954 0.7428 0.4027 0.7500 0.7399 0.2100 0.5042 0.7177 0.2056 0.2882 0.3120 0.5521 0.7500 0.1592 0.7481 0.4862 0.7500 0.2388 0.0640 0.1671 0.7424 0.5471 0.2316 0.7103 0.3150 0.1199 0.7500 0.1286 0.2823 0.6820 0.4193 0.1614 0.6332 0.2128 0.6941 0.4765 0.3504 0.1357 0.7058 0.1882 0.5871 0.3869 0.7498 0.7500 0.5886 0.1912 0.1171 0.6655 0.6132 0.4351 0.5842 0.6838 0.2552 0.0189 0.7417 0.6633 0.6233 0.2551 0.5607 0.7327 0.1793 0.1865 0.1567 0.2421 0.1493 0.8556 0.8549 0.8315 0.8507 0.8547 0.8532 0.7082 0.2048 0.3897 0.8489 0.4838 0.6313 0.8399 0.8541 0.8491 0.2847 0.7690 0.2111 0.4113 0.7587 0.7201 0.8562 0.8204 0.8524 0.5742 0.8571 0.8505 0.3471 0.6704 0.8356 0.3411 0.4474 0.4756 0.7114 0.8571 0.2746 0.8559 0.6543 0.8571 0.3856 0.1203 0.2863 0.8522 0.7072 0.3761 0.8306 0.4791 0.2141 0.8571 0.2279 0.4403 0.8110 0.5909 0.2780 0.7754 0.3510 0.8195 0.6455 0.5189 0.2389 0.8275 0.3168 0.7398 0.5580 0.8570 0.8571 0.7411 0.3210 0.2096 0.7992 0.7602 0.6063 0.7375 0.8122 0.4066 0.0371 0.8517 0.7976 0.7679 0.4065 0.7186 0.8458 0.3041 0.3144 0.2709 0.3898 0.2598 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 6 16 6 6 6 6 6 6 7 6 8 8 6 6 6 6 6 6 35 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 2145.7209 25146.5097 26805.0325 0.99996 0.00931 0.00046 -0.00930 0.99990 -0.01019 -0.00055 0.01019 0.99995 1 0.04037 0.00344 0.00323 0.84109 0.07177 0.06733 22.69 28.29 32.78 48.23 68.88 115.59 143.16 242.36 267.10 273.95 328.60 357.12 378.12 410.01 463.35 527.49 555.49 622.29 648.31 660.71 672.23 704.78 821.74 845.23 876.81 926.04 997.33 1034.48 1096.86 1100.29 1124.45 1148.99 1223.51 1229.79 1255.46 1298.98 1347.36 1388.19 1408.90 1465.84 1467.74 1549.93 1553.30 1569.69 1576.85 1578.02 1588.84 1598.21 1633.50 1692.35 1710.95 1721.92 1766.72 1788.30 1826.60 1861.22 1907.79 1932.48 1990.63 2020.50 2080.30 2113.78 2186.64 2243.45 2283.73 2331.05 2356.66 2376.65 2402.52 2483.95 2566.79 2568.93 2594.47 2600.06 2884.84 4647.84 4773.53 4774.36 4824.44 4857.23 4880.55 4894.07 4907.42 4913.03 4916.73 4956.23 5585.70 0.249390 0.266190 0.267134 0.199033 -3708.496944 -3708.480144 -3708.479200 -3708.547301 2.284119D-04 MUNgauss RevisionA2.1 retrievium 29-Apr-2021 DUDE CSc1cccc(c1)NC(=O)Oc2ccc(cc2)Br C01753727 RHF 6-31G(d) (6D,10F) C1 336.977212 |X|Y|Z| 33.432206 15.625362 111.920966 38.812253 15 6 7 8 13 1 1 |36.858105| |10.552149|388.023441| |6.740302|76.201097|36.858105| |6.227021|48.343258|13.750875|36.858105| |4.289545|33.287575|7.968672|13.729432|36.858105| |3.555544|29.788650|6.869419|7.913837|13.838179|36.858105| |3.643983|33.898153|7.923911|6.844209|7.952725|13.662409|36.858105| |4.620642|50.379686|13.656994|7.896585|6.887109|7.919580|13.764676|36.858105| |2.914689|26.340845|5.122952|4.547870|5.215496|7.994106|13.537261|7.747710|53.358707| |2.683183|24.646337|4.322902|3.679455|3.912082|5.170664|7.659640|6.315489|19.160636|36.858105| |2.830171|27.077072|4.451860|3.587615|3.587951|4.409760|6.438544|6.505946|11.370404|16.046913|73.516695| |2.261959|19.808055|3.349649|3.006988|3.267143|4.211177|5.350715|4.417306|11.867513|14.162148|15.118914|73.516695| |2.034617|17.638636|2.825644|2.528979|2.668495|3.249078|3.965979|3.562763|7.429667|8.075907|12.490206|24.560352|36.858105| |1.977736|17.141271|2.662740|2.365254|2.445282|2.893379|3.499624|3.289726|6.094750|6.274055|11.223754|14.079545|13.787524|36.858105| |1.766036|15.017276|2.265787|2.033323|2.082050|2.396767|2.807686|2.700171|4.630760|4.385699|8.091030|9.260810|7.985820|13.774449|36.858105| |1.642507|13.783977|2.076042|1.884102|1.937566|2.218598|2.553726|2.441943|4.179135|3.830432|6.900205|8.220711|6.945561|7.965383|13.766855|36.858105| |1.673933|14.030142|2.149156|1.962826|2.042148|2.365839|2.716520|2.545335|4.536929|4.139994|7.149309|9.329808|7.973305|6.855391|7.916409|13.793127|36.858105| |1.851979|15.726775|2.480717|2.257722|2.382751|2.841403|3.330898|3.023689|5.892870|5.622851|9.061989|14.364807|13.813502|7.920981|6.872007|7.979019|13.751260|36.858105| |1.437002|11.817240|1.740324|1.595755|1.626966|1.818294|2.042442|1.986177|3.203542|2.784496|5.078157|5.628291|4.105060|4.599372|6.693186|10.037634|6.696236|4.600814|2539.412838| |17.611481|55.890557|6.246404|6.359081|4.435082|3.586495|3.565510|4.357273|3.880760|2.592308|4.784556|3.920182|1.976657|1.895933|1.697205|1.595185|1.641676|1.820526|47.550500|0.500000| |17.611714|55.876878|6.230447|6.354814|4.429127|3.579105|3.556108|4.343556|3.870810|2.588701|4.783222|3.914383|1.973539|1.929295|1.720271|1.592492|1.616514|1.787180|47.474025|0.298360|0.500000| |17.604598|57.827327|5.080018|4.613104|3.454295|2.983321|3.100025|3.853507|3.505821|2.432107|4.617537|3.692144|1.901125|1.866199|1.687091|1.572704|1.592772|1.741864|47.330466|0.301012|0.301047|0.500000| |7.366723|45.181007|8.862594|17.775261|8.948317|5.654348|4.941759|5.615063|4.929780|3.053697|5.360959|4.572654|2.216189|2.095343|1.832214|1.707863|1.770723|2.005900|49.983858|0.222381|0.223261|0.144706|0.500000| |3.814875|27.460805|5.662486|8.931845|17.715126|8.973901|5.655028|4.959147|5.755732|3.290907|5.359085|5.100239|2.385625|2.194496|1.895423|1.778860|1.875519|2.164814|51.452242|0.111946|0.111888|0.087117|0.216712|0.500000| |2.979780|24.090131|4.949108|5.635202|8.937683|17.704018|8.872764|5.634717|10.030625|4.841283|7.064704|7.565267|3.253707|2.855293|2.372445|2.216149|2.386289|2.881163|61.775821|0.084012|0.083864|0.071181|0.124440|0.216317|0.500000| |4.256182|48.768908|8.894539|5.635906|4.966419|5.642589|8.936364|17.808298|9.573476|6.928631|15.000227|8.272521|3.883992|3.655970|2.983420|2.664066|2.745507|3.245999|73.082005|0.109255|0.108899|0.103353|0.123683|0.107749|0.124026|0.500000| |2.616582|22.571366|4.273904|4.067746|4.919770|7.622781|9.277816|5.740421|26.069989|9.575336|10.912398|15.225391|5.288131|4.232880|3.268947|3.005313|3.317021|4.343168|78.718871|0.071927|0.071717|0.064583|0.092346|0.116439|0.233765|0.143556|0.500000| |2.096671|18.339410|2.852317|2.511634|2.580015|3.047808|3.727913|3.545318|6.377746|6.468327|11.954776|12.780322|8.928732|17.760915|8.913032|5.656228|4.946289|5.645841|130.077795|0.055204|0.057234|0.054827|0.061578|0.063890|0.082526|0.110158|0.120152|0.500000| |1.706281|14.412690|2.137607|1.920388|1.948454|2.208148|2.559883|2.504394|4.091152|3.744077|7.053907|7.470393|5.668058|8.926723|17.758508|8.921605|5.642579|4.954710|219.898133|0.045280|0.046350|0.045583|0.048457|0.049483|0.060417|0.076864|0.079924|0.214579|0.500000| |1.566401|12.957432|1.971818|1.818652|1.891926|2.166381|2.440969|2.295374|3.979316|3.480901|6.010607|7.538151|5.662426|4.946020|5.640145|8.924819|17.757999|8.910689|219.777406|0.042938|0.041957|0.041542|0.045932|0.048690|0.060964|0.068074|0.081584|0.107464|0.124205|0.500000| |1.854293|15.611468|2.494663|2.299746|2.457270|2.947152|3.395532|3.022974|5.998372|5.361170|8.309977|13.211626|8.961531|5.650254|4.953443|5.656800|8.887263|17.740454|129.947752|0.051173|0.049579|0.048231|0.056711|0.062308|0.084120|0.088264|0.126473|0.124472|0.107586|0.213681|0.500000| 3707.211963 -12232.528341 3327.855737 -214.879371 -5412.340012 1701.378876 -3710.961136 2.001011 3D12000000000003 430E16ABC0F1D5FE 4296A7A8792E8F0E 41283E0000000001 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