Version2.0 2020-07-31T10:18:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 10-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)C(=O)NNS(=O)(=O)c2ccc(cc2)n3c(=O)c(c(cn3)Cl)Cl C25523739 RHF 6-31G(d) (6D,7F) c1ccc(cc1)C(=O)NNS(=O)(=O)c2ccc(cc2)n3c(=O)c(c(cn3)Cl)Cl C01[X(C17H12Cl2N4O4S1)] 114 C1 456 O=C(c1ccccc1)NNS(=O)(=O)c1ccc(cc1)n1ncc(c(c1=O)Cl)Cl O=C(c1ccccc1)NNS(=O)(=O)c1ccc(cc1)n1ncc(c(c1=O)Cl)Cl ClC1=C(Cl)C(=O)N(N=C1)c2ccc(cc2)[S](=O)(=O)NNC(=O)c3ccccc3 InChIKey=AGZMTRZAHYLHFL-UHFFFAOYSA-N InChI=1S/C17H12Cl2N4O4S/c18-14-10-20-23(17(25)15(14)19)12-6-8-13(9-7-12)28(26,27)22-21-16(24)11-4-2-1-3-5-11/h1-10,22H,(H,21,24) InChI=1/C17H12Cl2N4O4S/c18-14-10-20-23(17(25)15(14)19)12-6-8-13(9-7-12)28(26,27)22-21-16(24)11-4-2-1-3-5-11/h1-10,22H,(H,21,24)/f/h21H c1ccc(cc1)C(=O)NNS(=O)(=O)c2ccc(cc2)n3c(=O)c(c(cn3)Cl)Cl C01[X(C17H12Cl2N4O4S1)] 114 C01 456 O=C(c1ccccc1)NNS(=O)(=O)c1ccc(cc1)n1ncc(c(c1=O)Cl)Cl O=C([C]1[CH][CH][CH][CH][CH]1)NNS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)N1N=CC(=[C]([Cl])C1=O)Cl ClC1=C(Cl)C(=O)N(N=C1)[C]2[CH][CH][C]([CH][CH]2)[S](=O)(=O)NNC(=O)[C]3[CH][CH][CH][CH][CH]3 InChIKey=AGZMTRZAHYLHFL-UHFFFAOYSA-N InChI=1S/C17H12Cl2N4O4S/c18-14-10-20-23(17(25)15(14)19)12-6-8-13(9-7-12)28(26,27)22-21-16(24)11-4-2-1-3-5-11/h1-10,22H,(H,21,24) InChI=1/C17H12Cl2N4O4S/c18-14-10-20-23(17(25)15(14)19)12-6-8-13(9-7-12)28(26,27)22-21-16(24)11-4-2-1-3-5-11/h1-10,22H,(H,21,24)/f/h21H 2907.2608673011 -2484.3365744 1-A 20557.1942 112 344 456 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.87550 -104.86125 -92.20948 -20.56536 -20.55747 -20.55688 -20.55672 -15.69121 -15.66932 -15.63913 -15.63851 -11.40388 -11.37417 -11.36734 -11.35497 -11.32703 -11.31800 -11.28268 -11.27264 -11.27141 -11.26508 -11.26331 -11.26124 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.04137 0.08960 0.09390 0.11628 0.12519 0.13156 0.14806 0.21044 0.21907 0.22351 0.22856 0.24303 0.25582 0.26464 0.27510 0.27738 0.28466 0.28713 0.29649 0.30041 0.30813 0.31267 0.32376 0.32736 0.33304 0.34270 0.35272 0.35916 0.36218 0.38024 0.39663 0.40156 0.42055 0.43227 0.43542 0.43914 0.44999 0.46270 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3.3528 2.2431 5.1047 10.0769 2.8421 6.5210 1.2813 1.7389 2.3914 1.4604 1.3180 10.4908 3.3617 1.4196 5.9145 1.3520 1.7607 1.3879 2.1762 2.5881 1.3498 6.2019 2.8938 1.8326 2.2401 3.3229 2.0349 4.7958 5.5948 3.8317 1.2003 1.2056 3.7482 4.0618 1.7742 4.3504 2.9985 1.4261 4.6902 1.3457 12.0240 1.8433 2.8182 1.3118 1.8864 1.6521 1.8568 2.2965 10.6938 7.2281 5.2355 5.3826 5.1678 9.1535 12.9302 11.2456 1.0874 1.0908 1.0941 1.0975 1.0906 1.0952 1.0919 1.0964 1.0949 1.0957 1.0752 1.0788 0.0006 0.0010 0.0026 0.0068 0.0088 0.0097 0.0118 0.0469 0.0573 0.0796 0.0894 0.0800 0.3025 0.1667 0.2586 0.3705 0.2767 0.4886 0.5566 0.3654 0.4696 0.3635 0.8533 0.8725 0.4469 1.1169 0.8677 0.3608 0.3784 0.6698 0.7834 0.7119 1.2517 1.8232 0.4667 1.1297 0.7412 1.6314 1.6888 1.8362 1.5370 1.8215 2.3116 0.9554 1.9130 0.9733 1.2670 0.8642 2.0070 4.2849 1.3377 3.1558 0.6734 0.9471 1.3038 0.8031 0.7930 6.4928 2.1946 0.9559 4.1499 0.9570 1.2842 1.0164 1.6002 1.9336 1.0288 4.9017 2.3333 1.5199 1.9001 2.8614 1.8188 4.4466 5.3555 3.7232 1.1949 1.2200 3.8513 4.2566 1.9025 4.8280 3.5680 1.7818 5.9624 1.7196 15.4769 2.5480 4.0903 1.9994 2.8948 2.6836 3.0863 3.8234 19.4946 13.5151 9.8076 10.3401 9.9668 18.7380 29.2678 26.0009 7.2508 7.3249 7.3915 7.4536 7.4505 7.5048 7.5182 7.5577 7.5560 7.6356 8.8478 9.4532 0.1939 0.8285 0.7846 0.1128 0.6226 0.5764 0.9122 3.1267 0.4386 2.5613 1.0606 2.3445 0.4254 1.3835 2.0601 0.6554 9.4956 8.3094 3.6341 1.7010 26.3489 19.6446 17.9438 1.9420 6.6706 4.9230 1.6809 0.8414 2.2881 8.0270 24.3101 3.7411 12.3348 17.4497 7.4131 25.6951 111.9163 110.3729 0.6203 30.2588 55.8351 14.0624 43.1625 134.0562 18.3603 25.8596 40.0048 167.8083 54.9836 15.4215 37.2305 47.1944 2.5979 19.1934 15.7300 1.1434 8.2975 139.0733 243.3062 0.3863 0.0784 0.3545 1.4886 0.4570 10.7571 6.1421 0.1743 32.6885 48.1131 3.1582 12.8838 61.2555 4.6743 141.8739 173.1197 15.3862 19.4228 2.6644 24.2140 125.7608 4.1919 24.5932 215.7885 31.8375 101.2771 2.6756 211.7093 50.3719 27.7725 82.4041 28.5985 90.0818 150.5099 33.1557 3.9042 10.7159 4.7852 107.0930 19.8321 62.5513 443.9747 304.7231 0.0537 8.3045 31.0496 14.4714 1.5342 4.7611 0.0733 2.1394 1.8649 1.2517 96.4831 39.0208 1.5547 6.3440 6.7334 1.4397 3.0981 2.8164 4.1484 1.2641 1.0596 0.6038 0.4193 2.4867 2.5802 2.0759 1.1471 1.3120 0.5787 1.0248 0.3180 2.6670 3.0083 1.7443 0.7843 1.3902 2.8111 3.8431 1.2663 0.4813 1.8329 1.9882 2.2548 4.4284 5.4805 1.0504 3.0333 1.4217 3.7885 3.4772 6.6598 7.9702 6.6341 3.2857 2.4473 20.8804 4.9331 0.9782 2.8853 1.6663 10.7172 1.8302 0.3657 12.7610 2.0019 1.8104 7.1122 4.3495 5.7327 4.5137 6.6831 1.9597 31.9750 1.2185 0.3397 0.0561 0.6686 7.4108 0.2042 36.2686 1.2249 0.3483 1.7302 4.9995 8.6181 32.5528 38.4357 10.1256 4.6880 5.2114 18.4962 12.7209 0.2234 7.8810 7.6753 17.5025 198.2153 1.5292 3.4505 12.9952 7.2238 0.4172 2.5263 1.7597 3.2618 16.5968 208.7255 17.1897 5.1135 216.7861 64.0350 97.8462 13.8408 35.5014 46.3849 121.5156 43.7660 191.7213 38.1567 113.8318 35.3777 124.8385 89.8835 68.4396 81.7073 32.7278 0.7358 0.7483 0.7498 0.7494 0.7214 0.7292 0.7353 0.7476 0.3813 0.7497 0.6104 0.7089 0.5470 0.7025 0.3753 0.2366 0.6931 0.3114 0.6595 0.7323 0.5936 0.4714 0.4668 0.4620 0.6380 0.7191 0.4308 0.6219 0.3781 0.7005 0.7111 0.2669 0.1473 0.7185 0.5002 0.6489 0.5914 0.7116 0.7480 0.7470 0.1072 0.6213 0.2536 0.2336 0.0781 0.0856 0.5239 0.6389 0.0349 0.6702 0.5162 0.0880 0.5516 0.5109 0.2046 0.6856 0.6797 0.5520 0.1769 0.4230 0.1119 0.6224 0.3792 0.7253 0.4198 0.1338 0.7304 0.2933 0.2959 0.6358 0.6135 0.3359 0.6243 0.6682 0.1045 0.1457 0.2082 0.2096 0.2501 0.4411 0.6846 0.4777 0.2472 0.3713 0.2776 0.4144 0.5671 0.6783 0.2316 0.7360 0.4168 0.7272 0.7360 0.2881 0.1807 0.2577 0.7029 0.4122 0.5227 0.4317 0.4097 0.1587 0.7471 0.7287 0.4557 0.1155 0.7167 0.1560 0.6089 0.1412 0.3287 0.1633 0.1944 0.2027 0.8478 0.8560 0.8570 0.8568 0.8382 0.8434 0.8474 0.8556 0.5521 0.8570 0.7581 0.8297 0.7072 0.8253 0.5457 0.3826 0.8187 0.4749 0.7948 0.8454 0.7450 0.6407 0.6365 0.6320 0.7790 0.8366 0.6022 0.7669 0.5488 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15.99491 12.00000 12.00000 12.00000 14.00307 34.96885 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 6628.0194 34392.1526 37773.7301 0.99993 0.01192 0.00138 -0.01194 0.99983 0.01411 -0.00121 -0.01412 0.99990 1 0.01307 0.00252 0.00229 0.27229 0.05248 0.04778 16.42 18.70 42.80 52.67 69.40 72.63 84.19 130.60 144.92 152.07 195.85 221.13 270.67 279.91 316.56 323.12 347.53 424.59 427.04 445.51 464.17 505.33 563.78 572.30 617.70 626.42 645.31 656.40 657.28 688.66 730.29 756.15 807.37 827.38 845.00 866.89 917.37 952.26 973.69 992.64 996.16 1022.05 1037.59 1058.25 1080.39 1100.65 1152.25 1163.47 1175.34 1222.29 1285.95 1303.96 1358.85 1383.37 1384.04 1390.01 1453.96 1474.62 1514.47 1538.09 1570.11 1577.04 1600.83 1604.11 1607.34 1620.17 1636.48 1666.39 1683.12 1707.01 1726.32 1739.39 1772.10 1804.90 1833.90 1847.71 1870.21 1885.60 1900.04 1918.85 1941.00 1974.64 2044.70 2095.19 2113.39 2118.87 2126.60 2203.80 2258.19 2314.10 2321.99 2388.97 2416.64 2418.59 2530.81 2563.11 2565.49 2597.99 2603.11 2681.86 2820.08 2850.18 4840.17 4857.24 4871.87 4884.78 4899.28 4906.75 4918.61 4921.20 4924.05 4948.09 5377.13 5548.70 0.301191 0.323878 0.324822 0.243688 -2484.035383 -2484.012697 -2484.011752 -2484.092886 2.721248D-04 MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE c1ccc(cc1)C(=O)NNS(=O)(=O)c2ccc(cc2)n3c(=O)c(c(cn3)Cl)Cl C25523739 RHF 6-31G(d) (6D,10F) C1 437.995632 |X|Y|Z| 52.636055 31.358123 129.627322 59.810392 22 6 7 16 17 4 1 |36.858105| |13.734678|36.858105| |7.944037|13.778965|36.858105| |6.872036|7.929755|13.701810|36.858105| |7.943327|6.867325|7.919234|13.701129|36.858105| |13.750861|7.926964|6.867242|7.925513|13.758411|36.858105| |4.467882|5.081343|7.717313|12.763958|7.537411|5.026888|36.858105| |3.809810|4.522588|6.708956|8.036813|5.300803|4.007309|15.958750|73.516695| |3.778646|3.963574|5.208827|7.834648|6.621130|4.486276|13.761310|15.068672|53.358707| |2.981164|3.153165|3.974479|5.146250|4.477439|3.385387|8.050270|12.771240|18.769823|53.358707| |2.589450|2.681007|3.236336|4.026427|3.731038|2.941871|5.525787|9.461014|10.066969|15.487311|388.023441| |2.224520|2.332162|2.773423|3.258829|2.980407|2.450676|4.300616|7.953608|7.047525|10.642075|94.800889|73.516695| |2.761986|2.853717|3.444697|4.302744|4.004275|3.148465|5.717806|9.911127|9.022173|10.108265|94.987663|13.610262|73.516695| |2.434084|2.422626|2.800282|3.473911|3.504617|2.835466|4.250787|6.811565|7.936558|9.688122|76.667310|12.933088|13.100204|36.858105| |2.166164|2.158224|2.456222|2.949711|2.967108|2.479253|3.513691|5.750203|6.308035|7.826527|49.639200|11.218445|8.803091|13.732350|36.858105| |2.016949|1.974728|2.192208|2.592837|2.688396|2.312985|2.937731|4.778451|5.056142|5.710795|33.761174|7.754114|6.822156|7.977054|13.812097|36.858105| 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|1.752591|1.666831|1.773252|2.034524|2.196301|2.002650|2.148029|3.530688|3.365231|3.438202|20.574960|4.683513|5.004188|3.844656|3.883715|4.825760|6.864826|6.624069|4.655250|11.457164|15.976351|73.516695| |1.587821|1.505119|1.580429|1.784029|1.926035|1.793556|1.854646|3.050952|2.878249|2.923615|16.501064|3.848970|3.921272|2.950557|3.164058|4.026247|5.074954|4.302246|3.291165|10.781579|12.874086|14.394522|36.858105| |1.558564|1.478540|1.548903|1.740716|1.874878|1.753070|1.804632|2.965277|2.803158|2.847727|15.660780|3.680892|3.667141|2.766854|3.042736|3.887555|4.598185|3.775806|2.986347|9.558832|7.822128|9.597279|14.284413|36.858105| |1.666467|1.585246|1.672653|1.894517|2.036824|1.883591|1.978889|3.228753|3.128002|3.196842|17.266891|4.047397|3.945414|3.113943|3.557098|4.751183|5.427664|4.141898|3.276215|11.500681|6.899863|8.569086|7.971177|13.180049|36.858105| |1.821413|1.736881|1.854618|2.134410|2.295948|2.081853|2.261046|3.657910|3.663571|3.778400|20.575180|4.750775|4.610547|3.917150|4.625133|6.814503|8.174128|5.451598|4.118499|19.313193|7.881082|9.676768|6.877482|8.002651|15.067109|53.358707| |1.400183|1.329229|1.379079|1.526362|1.636103|1.553984|1.567053|2.594923|2.389175|2.415659|13.098076|3.116858|3.093719|2.219990|2.411311|2.918132|3.257445|2.824012|2.356024|5.862207|4.686562|6.702472|7.049729|11.091929|7.045203|6.648166|448.794386| |1.453646|1.377903|1.435357|1.600551|1.722597|1.625386|1.650545|2.741689|2.507492|2.533677|14.381924|3.382064|3.500285|2.468095|2.566074|3.067923|3.691912|3.412701|2.756872|6.552066|7.032337|11.553023|11.143141|7.072250|4.746562|5.790643|46.963891|448.794386| |17.717339|8.913225|5.650126|4.951496|5.649684|8.921279|3.568155|5.593574|4.255929|3.480711|16.125882|3.518170|4.281829|2.164169|1.951434|1.841571|1.897009|2.087765|2.251897|2.378108|1.639165|2.924453|1.507520|1.482922|1.575078|2.318651|10.796939|11.166993|0.500000| |8.906503|17.725285|8.932027|5.642873|4.949673|5.641102|4.140629|6.948725|4.514591|3.751343|16.921389|3.765539|4.478230|2.150341|1.941518|1.785656|1.788459|1.945462|2.152466|2.211269|1.515332|2.709684|1.387528|1.366052|1.458407|2.157912|9.942260|10.265205|0.214870|0.500000| |5.641805|8.896089|17.749689|8.946071|5.649116|4.951739|7.230510|13.311200|6.565255|5.337468|22.657740|4.996317|5.972507|2.677398|2.372257|2.098877|2.050651|2.235490|2.576076|2.464239|1.664279|2.983481|1.498166|1.469871|1.586223|2.388533|10.543989|10.953682|0.124035|0.214310|0.500000| |5.654281|4.950563|5.633300|8.884810|17.730168|8.939841|6.916242|8.686210|9.986707|6.649552|29.729689|5.723143|7.938729|4.135866|3.407102|3.095086|3.246288|3.844306|4.498579|3.771640|2.488007|4.452062|2.158799|2.088317|2.280668|3.553772|14.395216|15.311849|0.124354|0.107495|0.124178|0.500000| |8.909914|5.640021|4.949663|5.641194|8.926044|17.724286|4.089324|5.953918|5.294073|4.141949|19.377835|4.057120|5.163354|2.726164|2.404324|2.292706|2.432394|2.761389|2.962412|3.018705|2.061793|3.674753|1.864460|1.821010|1.945342|2.907831|12.980150|13.598572|0.214989|0.124052|0.107515|0.215933|0.500000| |3.896456|3.945554|4.952231|7.303801|6.978515|4.761374|9.333740|11.103016|26.029602|13.034452|41.667224|7.807476|9.170934|5.456483|4.607260|3.839390|3.653188|4.022458|4.935797|4.058439|2.552887|4.463340|2.198122|2.166348|2.451820|3.925536|14.796525|15.193198|0.089868|0.091285|0.123430|0.224477|0.116434|0.500000| |2.859907|3.119331|3.988163|4.865894|4.018478|3.132329|7.724805|14.620966|13.003074|25.780325|61.236027|13.607478|11.228217|5.402520|4.706382|3.568109|3.148895|3.328087|4.197956|3.495500|2.249082|4.003708|1.944685|1.902645|2.120069|3.349425|13.148409|13.695498|0.068446|0.077033|0.114576|0.115540|0.077486|0.198889|0.500000| |2.069010|2.093587|2.397059|2.828415|2.765771|2.324774|3.424887|5.766344|6.016384|7.964232|47.376068|12.599196|8.094865|8.906923|17.753728|8.929143|5.651789|4.941368|5.634801|5.691689|3.371408|5.785713|2.783163|2.729093|3.182444|5.403965|17.874703|18.477068|0.051840|0.052747|0.065372|0.085792|0.061987|0.120641|0.140428|0.500000| |1.852147|1.818955|2.003033|2.324544|2.393041|2.094856|2.605596|4.294821|4.364768|4.920850|27.869019|6.768120|5.717051|5.662024|8.935831|17.767105|8.916887|5.638650|4.950655|9.874437|5.021677|7.735305|4.051652|4.099673|5.227038|10.056615|24.867488|24.493972|0.047348|0.046096|0.053634|0.075015|0.057772|0.092714|0.088445|0.214796|0.500000| |2.273440|2.131714|2.298063|2.752770|3.079635|2.709331|2.904798|4.590654|4.730281|4.628186|27.856554|5.757350|6.941512|5.662911|4.944633|5.633339|8.916259|17.796194|8.931358|9.674794|6.742667|13.539190|4.581591|3.866031|4.024962|6.803276|23.290323|29.996612|0.058080|0.052888|0.059143|0.103306|0.077955|0.098730|0.080456|0.107435|0.124133|0.500000| |2.718991|2.620219|2.963430|3.735631|4.038762|3.277087|4.215836|6.558162|7.120279|6.890025|47.406381|8.271591|13.608135|8.938505|5.637982|4.950605|5.657630|8.906839|17.764856|5.655678|3.771342|7.327240|2.938506|2.657333|2.842625|4.667487|17.263862|20.521943|0.067107|0.063774|0.076273|0.139226|0.089496|0.135239|0.113864|0.124197|0.107550|0.214725|0.500000| 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