Version2.4 2021-05-09T15:40:26Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 23-Dec-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)c2nnc(o2)SCC(=O)Nc3ccccc3O)Br C59200651 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)c2nnc(o2)SCC(=O)Nc3ccccc3O)Br C01[X(C16H12Br1N3O3S1)] 102 C1 403 O=C(Nc1ccccc1O)CSc1nnc(o1)c1ccccc1Br O=C(Nc1ccccc1O)CSc1nnc(o1)c1ccccc1Br Oc1ccccc1NC(=O)CSc2oc(nn2)c3ccccc3Br InChIKey=CRYFWLFAPJVIQD-UHFFFAOYSA-N InChI=1S/C16H12BrN3O3S/c17-11-6-2-1-5-10(11)15-19-20-16(23-15)24-9-14(22)18-12-7-3-4-8-13(12)21/h1-8,21H,9H2,(H,18,22) InChI=1/C16H12BrN3O3S/c17-11-6-2-1-5-10(11)15-19-20-16(23-15)24-9-14(22)18-12-7-3-4-8-13(12)21/h1-8,21H,9H2,(H,18,22)/f/h18H c1ccc(c(c1)c2nnc(o2)SCC(=O)Nc3ccccc3O)Br C01[X(C16H12Br1N3O3S1)] 102 C01 403 O=C(Nc1ccccc1O)CSc1nnc(o1)c1ccccc1Br O=C(N[C]1[CH][CH][CH][CH][C]1O)CSc1nnc(o1)[C]1[CH][CH][CH][CH][C]1Br O[C]1[CH][CH][CH][CH][C]1NC(=O)CSc2oc(nn2)[C]3[CH][CH][CH][CH][C]3Br InChIKey=CRYFWLFAPJVIQD-UHFFFAOYSA-N InChI=1S/C16H12BrN3O3S/c17-11-6-2-1-5-10(11)15-19-20-16(23-15)24-9-14(22)18-12-7-3-4-8-13(12)21/h1-8,21H,9H2,(H,18,22) InChI=1/C16H12BrN3O3S/c17-11-6-2-1-5-10(11)15-19-20-16(23-15)24-9-14(22)18-12-7-3-4-8-13(12)21/h1-8,21H,9H2,(H,18,22)/f/h18H 2361.3025559155 -3968.1940466 1-A 19968.1017 102 301 403 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.06556 -91.98027 -64.47665 -58.61601 -58.61403 -58.61391 -20.66928 -20.61230 -20.54872 -15.61108 -15.59905 -15.59608 -11.37529 -11.36942 -11.35177 -11.31551 -11.30958 -11.28755 -11.28612 -11.28282 -11.26207 -11.25957 -11.25701 -11.25374 -11.24123 -11.23825 -11.23361 -11.23044 -9.72465 -8.98995 -7.47405 -7.46494 -7.46451 -6.67272 -6.67116 -6.66898 -3.21312 -3.20882 -3.20836 -3.19772 -3.19771 -1.54794 -1.43036 -1.41688 -1.32002 -1.26837 -1.20295 -1.16174 -1.15299 -1.08748 -1.07663 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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| 0.08511 0.11933 0.13048 0.15261 0.16600 0.17117 0.17958 0.20562 0.20625 0.23041 0.23668 0.24109 0.24772 0.25261 0.28469 0.28796 0.30140 0.31087 0.31369 0.31779 0.31827 0.32881 0.34432 0.35943 0.37518 0.38635 0.39424 0.41039 0.42380 0.43611 0.44801 0.44916 0.45390 0.46211 0.48090 0.49292 0.50365 0.50689 0.51313 0.53117 0.54227 0.54230 0.55144 0.56795 0.57798 0.61541 0.62853 0.63213 0.64380 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1.81618 1.83894 1.84453 1.87169 1.89544 1.97608 1.99349 1.99564 2.00935 2.02543 2.04845 2.06916 2.08183 2.08509 2.09128 2.11301 2.11730 2.12857 2.13187 2.14094 2.14686 2.15368 2.18297 2.23018 2.24177 2.25158 2.25281 2.26344 2.27314 2.27638 2.29608 2.31465 2.34216 2.34275 2.37697 2.37904 2.41997 2.43005 2.43670 2.44266 2.45023 2.45501 2.46559 2.47043 2.47582 2.48281 2.51452 2.55062 2.56913 2.58839 2.59319 2.59914 2.61684 2.62128 2.62484 2.63009 2.66099 2.66865 2.69337 2.70746 2.71121 2.71535 2.75481 2.76024 2.76347 2.85274 2.86602 2.87828 2.89202 2.89969 2.90635 2.94175 2.96915 2.99844 3.00091 3.00726 3.01926 3.03135 3.04771 3.06368 3.07254 3.07909 3.09422 3.09840 3.13033 3.13237 3.16272 3.19144 3.21339 3.23730 3.26057 3.27268 3.36015 3.36804 3.38742 3.41448 3.45454 3.48271 3.65093 3.73292 3.79440 3.85383 4.22961 4.32188 4.40483 4.47587 4.49951 4.50593 4.51496 4.52146 4.54075 4.55356 4.58116 4.59888 4.66415 4.70325 4.72848 4.75053 4.77968 4.80213 4.88485 4.90569 4.96869 5.14133 5.27150 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3.3142 0.9536 0.2676 7.4781 148.9140 2.3525 4.0192 0.8677 10.0408 2.6527 3.4986 0.2953 6.3599 7.3760 9.3929 8.5484 5.4873 8.7633 5.0519 29.8524 17.1880 33.1798 8.5458 15.0396 8.9601 1.0773 18.3111 18.2891 14.1519 0.6171 43.8096 93.9236 2.4725 21.4319 17.1979 17.6206 0.0538 0.0796 10.9309 21.0248 6.8435 1.1738 2.6813 4.5572 1.7775 46.4822 18.3132 0.2257 16.7892 14.2579 92.0498 3.5494 11.6635 10.3298 24.0051 67.4112 48.5915 0.2449 180.2323 0.5196 138.4857 4.3545 6.9274 152.1874 113.7114 1.3953 105.3046 22.2066 21.7280 152.9647 50.4128 32.9814 890.2299 83.6878 22.6599 1.7026 28.2465 128.3606 68.9669 206.4270 14.1952 0.1790 15.6999 11.7319 2.0776 18.4413 27.0758 6.1144 7.0911 2.2105 68.7195 117.6411 1.9470 1.9940 0.3498 0.3365 5.6209 0.2841 2.2069 1.3970 2.5318 2.1181 1.2398 2.0020 3.2192 0.5258 2.2710 1.3024 3.0460 3.2949 0.3313 2.5380 2.8098 3.8415 4.9204 0.7469 2.9324 0.7537 1.4230 1.8223 2.6497 1.7892 0.8432 0.7654 8.2752 0.0093 7.0005 1.7113 4.7500 2.2204 0.6917 0.7808 4.0305 0.7965 7.4193 1.2576 27.8735 13.1963 3.5378 3.7514 1.7150 12.2893 0.6067 15.2165 0.7750 4.9664 0.9749 10.4868 56.6588 0.8367 15.4510 27.5462 13.2455 47.4634 6.6381 9.9333 4.5473 4.9015 8.0315 10.8536 2.8922 0.3535 12.9698 2.0706 4.4764 22.4022 8.6113 75.5726 17.4958 1.0087 7.5537 3.0283 14.6606 11.6337 7.4803 140.5450 26.7301 26.6328 67.6643 55.9524 767.8897 25.3299 57.7449 31.2566 90.4342 78.6185 62.1243 146.4280 213.8331 22.8432 224.3528 47.1748 43.3010 95.0555 0.7452 0.7368 0.5400 0.6608 0.7495 0.6636 0.7355 0.6904 0.7277 0.3234 0.7349 0.6889 0.7496 0.6768 0.7499 0.7466 0.2313 0.6932 0.7276 0.7499 0.6019 0.4360 0.3087 0.7490 0.1557 0.6720 0.3081 0.7496 0.2012 0.7377 0.7231 0.7498 0.7499 0.6984 0.3489 0.7423 0.1769 0.3977 0.4211 0.7498 0.7358 0.7499 0.4929 0.5728 0.1945 0.1685 0.7500 0.6349 0.7495 0.1845 0.7498 0.1003 0.4238 0.1367 0.7500 0.2102 0.1695 0.7172 0.1324 0.4762 0.3716 0.7354 0.6385 0.6837 0.4230 0.7458 0.2185 0.7485 0.3089 0.6627 0.4380 0.5911 0.3670 0.1218 0.2347 0.2762 0.3330 0.6052 0.5899 0.6476 0.3916 0.2791 0.2327 0.2946 0.2043 0.7319 0.5800 0.3875 0.3289 0.2420 0.0357 0.7497 0.4068 0.7186 0.7187 0.4338 0.1622 0.6905 0.1327 0.2099 0.1312 0.2822 0.8540 0.8485 0.7013 0.7958 0.8568 0.7978 0.8476 0.8169 0.8424 0.4888 0.8472 0.8158 0.8569 0.8072 0.8571 0.8549 0.3757 0.8188 0.8423 0.8571 0.7515 0.6072 0.4717 0.8565 0.2694 0.8038 0.4711 0.8569 0.3350 0.8490 0.8393 0.8570 0.8571 0.8224 0.5174 0.8521 0.3006 0.5691 0.5927 0.8570 0.8478 0.8571 0.6604 0.7284 0.3256 0.2884 0.8571 0.7767 0.8568 0.3115 0.8570 0.1823 0.5953 0.2405 0.8571 0.3474 0.2898 0.8353 0.2339 0.6452 0.5419 0.8475 0.7794 0.8121 0.5945 0.8544 0.3587 0.8562 0.4720 0.7971 0.6092 0.7430 0.5370 0.2172 0.3802 0.4329 0.4996 0.7541 0.7421 0.7861 0.5628 0.4364 0.3776 0.4551 0.3393 0.8452 0.7342 0.5586 0.4950 0.3897 0.0690 0.8570 0.5783 0.8362 0.8363 0.6051 0.2791 0.8169 0.2343 0.3469 0.2320 0.4402 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 32 33 34 35 36 6 6 6 6 6 6 6 7 7 6 8 16 6 6 8 7 6 6 6 6 6 6 8 35 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 15.99491 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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 3255.3340 35183.1207 38114.4003 0.99986 -0.01637 -0.00205 0.01635 0.99982 -0.00955 0.00221 0.00951 0.99995 1 0.02661 0.00246 0.00227 0.55440 0.05130 0.04735 14.50 19.72 38.27 43.71 65.63 82.82 123.26 135.18 153.21 182.15 208.53 248.65 312.33 317.32 347.70 362.92 410.42 446.28 469.25 486.64 523.47 560.41 632.37 724.54 730.87 731.97 779.16 808.21 841.99 857.63 858.63 898.11 920.28 954.45 1019.16 1108.15 1115.67 1127.00 1153.20 1157.76 1213.38 1221.58 1229.40 1261.40 1287.47 1358.17 1392.02 1451.16 1470.69 1520.82 1531.69 1540.34 1586.21 1597.09 1600.40 1621.82 1636.68 1641.54 1648.25 1690.46 1728.40 1746.36 1752.60 1753.52 1803.28 1858.29 1873.41 1875.54 1902.21 1903.82 1970.27 1974.25 2029.17 2069.03 2110.56 2119.51 2161.96 2298.12 2308.17 2337.42 2382.72 2417.96 2498.81 2511.86 2540.25 2578.13 2604.59 2618.39 2639.07 2825.13 4697.34 4773.19 4814.88 4852.34 4854.95 4878.70 4879.26 4905.05 4909.50 4980.35 5566.55 5932.62 0.279803 0.300057 0.301001 0.224393 -3967.914244 -3967.893990 -3967.893045 -3967.969653 2.569445D-04 MUNgauss RevisionA2.1 retrievium 09-May-2021 DUDE c1ccc(c(c1)c2nnc(o2)SCC(=O)Nc3ccccc3O)Br C59200651 RHF 6-31G(d) (6D,10F) C1 404.978274 |X|Y|Z| 41.035225 14.395639 134.452012 42.985141 21 6 7 8 16 16 3 1 1 |36.858105| |13.763276|36.858105| |7.953205|13.781165|36.858105| |6.864601|7.930857|13.751755|36.858105| |7.871004|6.827604|7.900008|13.664934|36.858105| |13.804713|7.975489|6.913841|7.956453|13.653524|36.858105| |5.097720|4.471661|5.025575|7.513174|12.939606|7.776275|36.858105| |3.919764|3.656231|4.230274|6.059611|7.630594|5.241790|15.054181|53.358707| |3.271239|2.989973|3.292054|4.290931|5.312180|4.245306|8.952206|18.763542|53.358707| |3.505612|3.069253|3.247758|4.123910|5.454561|4.695307|9.067214|12.239945|20.447733|36.858105| |4.592661|3.821173|3.972394|5.175585|7.903977|6.847730|14.081956|11.977663|11.980926|14.290193|73.516695| |2.866461|2.508201|2.566739|3.048760|3.784145|3.591338|5.061136|6.739964|9.456731|10.910042|12.845062|388.023441| |2.364091|2.147963|2.245010|2.650021|3.102754|2.851504|4.050615|6.061758|8.929964|7.151669|8.592666|74.660828|36.858105| |2.044930|1.865304|1.922407|2.204900|2.526984|2.394897|3.104107|4.478341|5.864639|4.705822|6.471223|49.834003|12.524936|36.858105| |2.025616|1.830607|1.859504|2.105390|2.424389|2.355580|2.909372|4.041207|5.077498|4.271806|6.198809|47.920492|8.000985|15.905742|73.516695| |1.825250|1.691563|1.755172|1.997739|2.234544|2.102294|2.691792|3.968609|5.029761|3.766655|5.352237|34.182645|7.957456|14.081126|14.929492|53.358707| |1.618612|1.508295|1.555239|1.741826|1.922311|1.831715|2.249148|3.264317|3.949836|2.963497|4.414463|26.026736|5.052677|7.659301|11.572866|18.394022|36.858105| |1.554342|1.441961|1.471406|1.630658|1.802068|1.745285|2.074937|2.942872|3.488596|2.687985|4.114291|24.061971|4.200280|6.253912|11.603235|10.458144|13.757347|36.858105| |1.397026|1.304820|1.328943|1.458000|1.592743|1.548921|1.802781|2.548816|2.949098|2.247792|3.520131|19.311005|3.225910|4.300098|7.933361|6.951918|7.925192|13.705734|36.858105| |1.314253|1.237687|1.267362|1.388413|1.501575|1.450360|1.693008|2.418278|2.774399|2.070934|3.250414|17.179629|2.908552|3.671033|6.401335|6.184945|6.838084|7.920438|13.816456|36.858105| |1.352001|1.278523|1.319432|1.454762|1.568585|1.498346|1.783221|2.586805|2.989444|2.188614|3.391276|17.845886|3.150530|3.900936|6.393252|7.081968|7.895529|6.869661|7.964316|13.721994|36.858105| |1.491653|1.405483|1.457239|1.624563|1.765436|1.672166|2.042840|2.998109|3.550907|2.584704|3.907547|21.356080|4.029847|5.173695|7.891369|10.892802|13.633708|7.949631|6.908826|7.956110|13.829891|36.858105| |1.526974|1.448642|1.517004|1.702661|1.837872|1.716295|2.141745|3.212847|3.817405|2.687086|4.022261|21.287019|4.146989|4.817526|6.981866|9.900523|8.129500|5.274043|4.626955|5.204955|7.920027|13.995831|73.516695| |4.084444|4.632896|6.803383|10.070147|6.572786|4.560690|5.809228|8.147118|5.804004|3.757416|7.440105|20.009818|2.611325|2.166973|3.603378|2.736131|1.752195|1.617316|1.451339|1.398689|1.482939|1.659852|3.145520|2539.412838| |17.732922|8.899681|5.648779|4.948888|5.621191|8.945553|4.160108|4.512517|3.932942|3.142514|7.110082|19.125812|2.213562|1.949853|3.475472|2.368438|1.556640|1.508681|1.361664|1.277292|1.305578|1.432171|2.587034|112.968874|0.500000| |8.901397|17.725493|8.948826|5.650123|4.929081|5.658192|3.570885|4.134111|3.482821|2.620616|5.615357|15.710158|1.918243|1.691753|2.965026|2.103940|1.391771|1.337170|1.218534|1.158506|1.193154|1.302783|2.380984|131.586862|0.213759|0.500000| |5.652583|8.918220|17.762990|8.964599|5.641874|4.976826|4.091142|4.983337|3.967835|2.826716|5.896653|16.239473|2.046558|1.770573|3.037375|2.226331|1.459931|1.380516|1.254767|1.203338|1.254569|1.379107|2.559814|227.059693|0.124101|0.215477|0.500000| |8.959634|5.669133|4.976222|5.661305|8.934787|17.756226|7.280309|6.795979|5.942432|5.170279|13.941809|29.050831|3.087397|2.597895|4.604436|3.049224|1.944777|1.864811|1.644184|1.526146|1.568495|1.754634|3.173848|128.897872|0.216345|0.124399|0.107980|0.500000| |2.319658|2.143071|2.277922|2.712558|3.111021|2.783112|4.077271|6.325597|9.372073|6.769593|8.267443|56.343423|17.612227|8.846870|10.969915|9.695464|4.722608|3.860537|3.045348|2.810999|3.096018|3.957904|7.525964|94.144809|0.059738|0.053136|0.058122|0.081691|0.500000| |2.364328|2.154847|2.259173|2.671465|3.117476|2.849561|4.077009|6.328707|9.374678|6.770100|8.267293|56.333135|17.611457|8.850196|10.989502|9.676905|4.718520|3.860139|3.044994|2.809886|3.093574|3.953151|7.511579|89.968474|0.061362|0.053438|0.057266|0.085273|0.302922|0.500000| |1.829878|1.709920|1.792407|2.053198|2.277181|2.109424|2.762544|4.186357|5.345297|3.809514|5.356872|32.046277|7.763750|9.452172|10.852398|26.045351|9.375861|5.744884|4.295289|4.102463|4.972883|7.760256|15.818601|71.599015|0.048111|0.043330|0.046567|0.061754|0.213182|0.212287|0.500000| |1.635423|1.504451|1.525321|1.689820|1.885544|1.842856|2.172452|3.036271|3.608203|2.856114|4.389143|26.666441|4.427811|6.835062|15.008053|9.496867|8.962054|17.823509|8.903124|5.647434|4.958516|5.659528|7.582236|56.270194|0.044261|0.038693|0.039547|0.055222|0.109754|0.109791|0.143059|0.500000| |1.351461|1.260345|1.276205|1.391057|1.518799|1.489790|1.702425|2.380713|2.723779|2.095951|3.332257|17.992438|2.879407|3.733954|7.191475|5.632760|5.652126|8.942341|17.728358|8.929676|5.653370|4.971485|6.523606|46.781678|0.036790|0.032809|0.033480|0.044020|0.075310|0.075317|0.098168|0.215700|0.500000| |1.224848|1.157375|1.182861|1.287612|1.384533|1.341956|1.545504|2.198374|2.488607|1.854895|2.948860|15.156940|2.498918|3.046996|5.378039|4.923422|4.934579|5.632609|8.913769|17.726639|8.920359|5.660291|7.467645|44.147960|0.033160|0.030221|0.031303|0.039109|0.067470|0.067448|0.092929|0.124049|0.214308|0.500000| |1.280836|1.218745|1.261112|1.385841|1.481716|1.411758|1.673013|2.436129|2.780430|2.011726|3.142803|15.995421|2.784252|3.287192|5.371746|5.753568|5.628695|4.948044|5.649961|8.877398|17.688128|8.958950|12.752013|48.437033|0.034331|0.031683|0.033467|0.040799|0.077074|0.077008|0.117822|0.107580|0.124039|0.214468|0.500000| |1.432404|1.367281|1.433075|1.598459|1.708738|1.597082|1.967369|2.946778|3.428157|2.398869|3.651711|18.591738|3.462803|3.886785|5.855866|7.275458|6.040864|4.423085|4.167559|4.961832|7.735388|9.941985|35.764431|56.867970|0.037964|0.035265|0.037991|0.045891|0.098851|0.098673|0.172970|0.100969|0.093926|0.116295|0.229714|0.500000| 3966.252875 -14161.396917 4110.192750 -246.758487 -6331.709778 2361.302726 -3970.407052 2.001047 4061FFFFFFFFFFED 43E990BF46637707 43700A820E0C369B 4184B69800000003 B7BA22391F5F0C00 436E5E5659C0A339