Version2.1 2020-08-30T16:51:38Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 18-Aug-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)[C@@H]2c3ccsc3CCN2C(=O)c4ccc(c(c4)[N+](=O)[O-])Cl C08115115 RHF 6-31G(d) (6D,7F) c1ccc(cc1)[C@@H]2c3ccsc3CCN2C(=O)c4ccc(c(c4)[N+](=O)[O-])Cl C01[X(C20H15Cl1N2O3S1)] 120 C1 443 O=C(N1CCc2c([C@H]1c1ccccc1)ccs2)c1ccc(c(c1)[N+](=O)[O-])Cl O=C(N1CCc2c([C@H]1c1ccccc1)ccs2)c1ccc(c(c1)[N+](=O)[O-])Cl [O-][N+](=O)c1cc(ccc1Cl)C(=O)N2CCc3sccc3[C@H]2c4ccccc4 InChIKey=RQQYRQINBJGDCR-LJQANCHMSA-N InChI=1S/C20H15ClN2O3S/c21-16-7-6-14(12-17(16)23(25)26)20(24)22-10-8-18-15(9-11-27-18)19(22)13-4-2-1-3-5-13/h1-7,9,11-12,19H,8,10H2/t19-/m1/s1 InChI=1/C20H15ClN2O3S/c21-16-7-6-14(12-17(16)23(25)26)20(24)22-10-8-18-15(9-11-27-18)19(22)13-4-2-1-3-5-13/h1-7,9,11-12,19H,8,10H2/t19-/m1/s1 c1ccc(cc1)[C@@H]2c3ccsc3CCN2C(=O)c4ccc(c(c4)[N+](=O)[O-])Cl C01[X(C20H15Cl1N2O3S1)] 120 C01 443 O=C(N1CCc2c([C@H]1c1ccccc1)ccs2)c1ccc(c(c1)[N+](=O)[O-])Cl O=C(N1CCC2=[C]([CH]=CS2)[C@H]1[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])Cl [O]N([O])[C]1[CH][C]([CH][CH][C]1Cl)C(=O)N2CCc3sccc3[C@H]2[C]4[CH][CH][CH][CH][CH]4 InChIKey=RQQYRQINBJGDCR-LJQANCHMSA-N InChI=1S/C20H15ClN2O3S/c21-16-7-6-14(12-17(16)23(25)26)20(24)22-10-8-18-15(9-11-27-18)19(22)13-4-2-1-3-5-13/h1-7,9,11-12,19H,8,10H2/t19-/m1/s1 InChI=1/C20H15ClN2O3S/c21-16-7-6-14(12-17(16)23(25)26)20(24)22-10-8-18-15(9-11-27-18)19(22)13-4-2-1-3-5-13/h1-7,9,11-12,19H,8,10H2/t19-/m1/s1 2687.5477597992 -1956.4486074 1-A 12424.5009 103 340 443 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.85399 -91.97122 -20.61726 -20.61200 -20.56043 -15.86937 -15.60020 -11.37422 -11.35312 -11.32934 -11.29263 -11.28900 -11.28563 -11.28469 -11.28109 -11.27953 -11.26815 -11.26350 -11.25309 -11.24603 -11.24029 -11.23985 -11.23184 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13.1715 33.8790 0.4307 9.6384 27.3658 6.5233 1.3157 75.8404 115.9101 23.9251 49.1966 36.3441 203.7090 9.6799 175.3249 11.6920 18.1508 28.1465 11.0247 4.1200 199.1945 8.8074 40.5642 8.4801 10.5550 9.6978 1.1215 1.3679 21.9719 1.9404 569.5400 287.1490 37.5884 24.9546 19.8505 32.2945 43.7957 1.6733 2.3057 29.3239 37.9376 17.5641 4.2569 0.2671 0.7939 1.3541 2.0436 1.4073 2.8923 3.5201 7.6429 4.1639 1.3956 4.3327 1.1986 1.3607 2.4018 2.3090 0.9131 3.0521 0.3310 1.4064 2.4442 1.4528 4.9271 3.7130 4.1534 1.0188 1.7937 2.1567 3.5720 0.1144 0.4251 2.7875 2.3021 1.5487 1.2770 2.9766 1.4833 2.8796 1.6434 6.7286 5.2549 0.9515 6.6924 3.7071 7.8731 0.8108 1.7901 2.4419 3.6843 9.4478 2.8790 1.9758 1.9891 6.0347 11.9590 2.5260 2.3767 1.5634 1.4627 1.5302 1.0080 1.1585 4.8098 5.2788 22.0403 2.9378 0.8055 0.7700 2.7055 9.6557 8.5595 5.9406 0.3308 12.0331 2.4040 4.0668 5.4343 10.5270 8.8860 5.4444 4.9743 10.4230 18.0540 9.1215 2.6432 1.6027 16.1271 5.6759 4.2409 3.9067 3.5633 5.0128 5.6324 6.1368 2.3790 2.4636 1.0978 15.0653 27.3556 77.0791 9.0319 17.5041 0.8334 15.3598 8.9860 7.0490 95.9875 29.2569 6.5384 28.4966 90.6918 86.0036 42.1843 87.8477 139.5913 30.1816 106.6849 53.5845 9.8869 289.6368 56.1054 48.7597 116.8315 46.0471 163.7901 0.7488 0.7332 0.7492 0.7485 0.7463 0.6847 0.7402 0.7022 0.7372 0.7075 0.6704 0.7216 0.4054 0.6802 0.4440 0.6853 0.7304 0.6910 0.3469 0.2230 0.5908 0.4830 0.6332 0.5685 0.6568 0.4437 0.6306 0.4832 0.3035 0.1830 0.3546 0.2949 0.7500 0.4814 0.5268 0.2796 0.5494 0.2964 0.2691 0.1657 0.4303 0.4535 0.7165 0.3972 0.0976 0.2540 0.3372 0.7402 0.2129 0.1316 0.6799 0.5631 0.6049 0.5558 0.1913 0.7367 0.6143 0.6891 0.2179 0.1353 0.1555 0.4772 0.5232 0.3706 0.0609 0.1449 0.0735 0.3766 0.7285 0.6350 0.7467 0.6731 0.1860 0.2954 0.6968 0.6661 0.2294 0.2488 0.2384 0.7421 0.3788 0.3698 0.4632 0.5966 0.7498 0.6253 0.2220 0.4724 0.7066 0.1767 0.6863 0.5017 0.5998 0.1302 0.2446 0.7410 0.1543 0.3228 0.2427 0.7481 0.3134 0.5411 0.5772 0.6991 0.1753 0.2213 0.0979 0.1856 0.5254 0.3333 0.7442 0.7498 0.7497 0.6463 0.1091 0.5152 0.6628 0.1746 0.2421 0.2549 0.8564 0.8461 0.8567 0.8562 0.8548 0.8129 0.8507 0.8251 0.8487 0.8287 0.8027 0.8383 0.5770 0.8096 0.6150 0.8132 0.8442 0.8173 0.5151 0.3646 0.7427 0.6514 0.7754 0.7249 0.7928 0.6146 0.7735 0.6516 0.4656 0.3093 0.5235 0.4554 0.8571 0.6499 0.6901 0.4370 0.7092 0.4572 0.4241 0.2843 0.6016 0.6241 0.8348 0.5685 0.1779 0.4051 0.5044 0.8507 0.3510 0.2326 0.8094 0.7205 0.7539 0.7145 0.3212 0.8484 0.7611 0.8159 0.3579 0.2383 0.2691 0.6461 0.6869 0.5408 0.1148 0.2531 0.1369 0.5472 0.8429 0.7768 0.8550 0.8046 0.3136 0.4561 0.8213 0.7996 0.3733 0.3984 0.3850 0.8520 0.5494 0.5399 0.6331 0.7474 0.8570 0.7695 0.3633 0.6417 0.8281 0.3004 0.8140 0.6681 0.7498 0.2304 0.3930 0.8512 0.2674 0.4881 0.3905 0.8559 0.4772 0.7022 0.7319 0.8229 0.2984 0.3624 0.1783 0.3131 0.6889 0.5000 0.8533 0.8570 0.8569 0.7852 0.1967 0.6801 0.7972 0.2973 0.3898 0.4063 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 37 38 39 40 41 42 6 6 6 6 6 6 6 1 6 6 6 16 6 6 6 7 6 8 6 6 6 6 6 6 7 8 8 17 1 1 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 1.00783 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 15.99491 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 1.00783 1.00783 6702.2903 18639.3071 21128.3745 0.99997 -0.00549 -0.00481 0.00557 0.99981 0.01850 0.00471 -0.01852 0.99982 1 0.01292 0.00465 0.00410 0.26927 0.09682 0.08542 29.63 35.89 50.45 69.05 87.32 89.56 99.06 137.32 152.81 226.15 231.54 290.48 294.06 316.28 334.25 395.79 409.17 423.92 478.30 488.46 529.64 547.87 578.43 609.02 655.52 682.92 709.16 767.54 782.59 800.96 817.42 892.13 896.91 926.01 974.07 993.44 1004.05 1062.15 1084.44 1111.33 1121.27 1124.88 1162.39 1200.71 1219.36 1249.69 1267.45 1295.72 1309.00 1322.45 1375.27 1387.74 1388.82 1445.04 1486.83 1495.80 1512.29 1537.03 1562.66 1569.19 1584.98 1615.10 1617.02 1620.22 1635.29 1672.38 1677.08 1704.12 1735.06 1752.40 1769.33 1782.46 1813.78 1826.44 1855.14 1874.14 1888.29 1899.11 1915.01 1922.60 1950.18 1995.53 2033.65 2072.47 2110.29 2157.60 2176.03 2192.45 2215.05 2222.41 2241.01 2335.72 2345.97 2371.19 2387.80 2391.40 2396.49 2403.43 2528.61 2572.69 2589.24 2595.39 2605.64 2687.89 2816.70 4592.62 4624.07 4631.68 4683.00 4787.26 4826.56 4838.95 4853.47 4864.76 4876.54 4894.52 4899.11 4920.09 4948.16 4954.83 0.338610 0.359524 0.360468 0.285363 -1956.109998 -1956.089083 -1956.088139 -1956.163244 2.519034D-04 MUNgauss RevisionA2.0 retrievium 30-Aug-2020 DUDE c1ccc(cc1)[C@@H]2c3ccsc3CCN2C(=O)c4ccc(c(c4)[N+](=O)[O-])Cl C08115115 RHF 6-31G(d) (6D,10F) C1 398.049192 |X|Y|Z| 92.600713 50.834235 35.573212 55.118565 22 6 7 16 20 1 1 |36.858105| |13.775322|36.858105| |7.935589|13.729178|36.858105| |6.834012|7.906549|13.748589|36.858105| |7.935092|6.889380|7.966752|13.693811|36.858105| |13.728003|7.954860|6.890365|7.906079|13.777606|36.858105| |4.415869|4.998611|7.527945|12.476684|7.516816|5.000301|36.858105| |3.999050|4.812345|7.404262|8.945264|5.599082|4.197035|17.546872|0.500000| |3.796021|4.062996|5.381199|7.642598|6.207303|4.387086|12.569526|0.248678|36.858105| |3.713623|4.003720|5.033754|6.150713|5.232074|4.099717|7.307487|0.182157|13.200424|36.858105| |3.076766|3.188796|3.744771|4.416951|4.133609|3.417378|5.078548|0.128674|8.222896|14.206302|36.858105| |2.715400|2.745210|3.196531|3.902730|3.817566|3.109466|4.725798|0.115537|7.448176|7.455062|11.010530|388.023441| |3.155829|3.238408|3.985856|5.317460|4.970836|3.706261|7.543784|0.165470|14.178689|8.219187|7.705359|78.150636|36.858105| |2.863404|2.902801|3.500425|4.581114|4.426462|3.372358|6.316432|0.142518|7.610012|5.077448|4.818841|47.285993|12.716370|36.858105| |2.968659|3.111154|3.882065|5.038023|4.486124|3.401286|7.622386|0.178916|6.902755|4.567550|4.000636|33.307763|7.826817|12.522568|36.858105| |3.773673|4.032757|5.358699|7.709256|6.247739|4.380464|12.909127|0.251959|7.768618|4.976583|4.011066|30.017249|6.835487|7.727824|12.960121|53.358707| |3.692959|4.027222|5.194217|6.436366|5.279343|4.073644|7.928365|0.201289|5.133628|3.820682|3.160578|23.001074|4.573651|5.133855|7.840404|18.738548|36.858105| |3.871175|4.496340|5.949105|6.411993|4.899834|3.994340|7.100839|0.210069|4.578165|3.642724|2.970216|20.649303|3.891069|4.056610|5.586386|11.410397|15.934045|73.516695| |3.138522|3.254452|3.830805|4.515538|4.216604|3.487496|5.044178|0.128679|3.874285|3.033909|2.644927|19.932953|3.752643|4.506057|6.351069|10.501335|12.659033|14.510962|36.858105| |2.724827|2.861329|3.268138|3.586295|3.325186|2.903700|3.896836|0.105910|3.113684|2.557695|2.262294|16.830579|3.011338|3.496824|4.645307|7.042161|7.648468|12.008407|13.717778|36.858105| |2.382693|2.442111|2.692139|2.924678|2.822327|2.541580|3.100490|0.083520|2.610953|2.198131|1.990180|14.964458|2.588228|3.015931|3.740333|5.349802|5.052485|8.112042|7.915848|13.798171|36.858105| |2.328665|2.320615|2.520905|2.795631|2.808253|2.542616|2.928708|0.076651|2.540174|2.140196|1.965464|15.037290|2.578516|3.059960|3.624145|5.061280|4.432368|6.833130|6.815219|7.925326|13.735640|36.858105| |2.581587|2.525134|2.763088|3.185714|3.299905|2.920002|3.340830|0.084250|2.909190|2.399184|2.202194|17.126528|3.000965|3.669030|4.282472|6.001450|5.023885|7.244514|7.944046|6.923408|7.987175|13.717653|36.858105| |3.022491|2.987236|3.388138|4.093509|4.183292|3.497000|4.410500|0.107454|3.666142|2.893524|2.592930|20.152713|3.736551|4.680906|5.872027|8.789783|7.537372|9.599375|13.781024|7.980162|6.894544|7.895198|13.770810|36.858105| |2.417841|2.304773|2.467163|2.847192|3.068497|2.776113|2.930009|0.073143|2.672610|2.247970|2.109189|16.635560|2.821064|3.423079|3.667208|5.003976|3.860393|5.740765|5.151390|4.526581|5.080852|7.611989|13.052546|7.898887|53.358707| |2.404001|2.279937|2.458973|2.896262|3.163662|2.811405|3.032342|0.074505|2.859543|2.388456|2.273619|18.441021|3.120847|3.900298|3.954257|5.174862|3.744691|5.485989|4.681159|3.935788|4.140016|5.490379|8.421653|7.027811|21.683959|73.516695| |2.261322|2.139559|2.241322|2.522836|2.729372|2.555149|2.535765|0.064194|2.324681|2.003045|1.887856|14.660320|2.420704|2.832687|2.998744|4.158006|3.241869|5.025582|4.150475|3.886720|4.522967|6.625097|8.370104|5.604337|21.823822|15.994762|73.516695| |1.962037|1.940930|2.062417|2.239691|2.271333|2.114618|2.317599|0.061353|2.078253|1.801096|1.683715|12.871007|2.125561|2.469487|2.784258|3.800413|3.163322|5.099797|4.214953|4.799746|7.130242|11.031496|6.923286|4.728852|8.233421|8.092493|11.457193|448.794386| |17.714715|8.914475|5.641812|4.931522|5.643970|8.900615|3.534764|0.090949|3.146348|3.135030|2.691186|17.044310|2.702235|2.483971|2.552538|4.256402|3.104830|5.782263|2.740095|2.439224|2.180065|2.143735|2.348364|2.671758|3.036977|3.924508|3.774945|14.793602|0.500000| |8.917489|17.714447|8.919537|5.636914|4.960305|5.649461|4.083306|0.114549|3.423004|3.454727|2.826159|17.300209|2.795143|2.529946|2.717958|4.623335|3.473592|7.044591|2.881592|2.620889|2.263697|2.133382|2.274547|2.629523|2.829595|3.632002|3.470312|14.550695|0.214685|0.500000| |5.649707|8.921540|17.718768|8.931381|5.657656|4.961440|6.999554|0.229052|5.036412|4.793518|3.586231|21.671709|3.757748|3.320348|3.781879|6.856622|5.053595|11.037823|3.685740|3.249893|2.653380|2.432433|2.607330|3.160040|3.134764|4.062792|3.726551|16.056697|0.124182|0.215679|0.500000| |5.647455|4.960549|5.658762|8.909994|17.717127|8.937679|6.991089|0.140702|6.475080|5.146994|4.293343|30.333436|5.726566|5.256890|4.976870|8.937368|5.166781|7.932259|4.340392|3.335393|2.874766|2.939540|3.573932|4.590831|4.641234|6.465805|5.283139|19.032388|0.124191|0.107649|0.124301|0.500000| |8.903632|5.651679|4.960700|5.634070|8.934129|17.713246|4.083043|0.096384|3.779530|3.567417|3.124143|20.807694|3.373686|3.137507|3.079179|5.140577|3.523022|6.013960|3.178844|2.676556|2.406965|2.462758|2.849166|3.315994|3.811293|5.077408|4.644075|16.724973|0.214535|0.124123|0.107663|0.215931|0.500000| |4.046672|4.559375|5.742894|6.290096|5.118265|4.223950|6.570735|0.178262|8.560235|17.748463|8.931857|37.693020|5.725318|4.058332|3.888872|6.015204|3.609102|6.402703|2.855861|2.453692|2.107764|2.032714|2.247291|2.682450|2.852637|3.897076|3.359797|13.806673|0.094536|0.110383|0.154898|0.130131|0.099860|0.500000| |2.822578|2.910281|3.294705|3.694328|3.520795|3.060739|4.025759|0.105542|5.678795|8.786904|17.789724|55.253222|5.416521|3.827857|3.271345|4.469687|2.699794|4.589672|2.306812|2.011588|1.791472|1.771135|1.963630|2.267593|2.580932|3.616052|3.053755|12.356761|0.070073|0.073197|0.088462|0.099930|0.078980|0.204156|0.500000| |2.920479|2.864302|3.351142|4.408812|4.619595|3.546391|5.455898|0.121186|6.167352|4.431265|4.268032|40.789849|8.878539|17.535987|8.832681|9.273095|4.835189|6.745420|4.534058|3.466298|3.065568|3.227608|4.036786|5.143075|5.346078|8.344363|5.671535|20.907398|0.070771|0.068940|0.086030|0.162751|0.094174|0.101367|0.097024|0.500000| |2.465676|2.505365|2.956265|3.665174|3.540674|2.834509|4.811301|0.117383|5.746364|4.323103|4.364992|45.158455|8.883962|17.556082|8.906063|7.644101|4.199763|6.133833|3.873635|3.164673|2.804594|2.854957|3.338944|4.025948|4.312316|6.455605|4.712523|19.000128|0.060521|0.061885|0.079487|0.113125|0.074363|0.097943|0.099733|0.302581|0.500000| |2.715116|2.804999|3.377675|4.201657|3.911398|3.092917|5.592396|0.137773|5.003063|3.641265|3.291996|27.396453|5.633236|8.865245|17.665467|12.411649|7.453157|9.283082|7.497201|5.402775|4.411200|4.344740|5.233486|7.261311|5.869446|8.253595|6.065446|25.947926|0.065921|0.068956|0.091414|0.120707|0.079429|0.088889|0.077287|0.216492|0.210937|0.500000| |2.732465|2.937709|3.687283|4.514998|3.854641|3.022991|6.918120|0.187267|6.475682|4.534672|3.985196|32.300698|6.983332|8.899261|17.504779|12.324415|6.646887|9.443977|5.297821|4.269773|3.447668|3.235700|3.619771|4.636486|4.235666|5.849200|4.653889|20.521142|0.065817|0.072716|0.104235|0.113439|0.075716|0.108457|0.091317|0.173983|0.219705|0.303023|0.500000| 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