Version2.4 2021-04-29T22:26:34Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 09-Jan-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H]1Cc2ccccc2N1S(=O)(=O)c3ccc(s3)Cl C00470316 RHF 6-31G(d) (6D,7F) C[C@@H]1Cc2ccccc2N1S(=O)(=O)c3ccc(s3)Cl C01[X(C13H12Cl1N1O2S2)] 87 C1 321 Clc1ccc(s1)S(=O)(=O)N1[C@H](C)Cc2c1cccc2 Clc1ccc(s1)S(=O)(=O)N1[C@H](C)Cc2c1cccc2 C[C@@H]1Cc2ccccc2N1[S](=O)(=O)c3sc(Cl)cc3 InChIKey=LTGDANNASYXQTL-SECBINFHSA-N InChI=1S/C13H12ClNO2S2/c1-9-8-10-4-2-3-5-11(10)15(9)19(16,17)13-7-6-12(14)18-13/h2-7,9H,8H2,1H3/t9-/m1/s1 InChI=1/C13H12ClNO2S2/c1-9-8-10-4-2-3-5-11(10)15(9)19(16,17)13-7-6-12(14)18-13/h2-7,9H,8H2,1H3/t9-/m1/s1 C[C@@H]1Cc2ccccc2N1S(=O)(=O)c3ccc(s3)Cl C01[X(C13H12Cl1N1O2S2)] 87 C01 321 Clc1ccc(s1)S(=O)(=O)N1[C@H](C)Cc2c1cccc2 C[C@@H]1C[C]2[C]([CH][CH][CH][CH]2)N1S(=O)(=O)C1=[CH][CH]=C(S1)Cl C[C@@H]1C[C]2[CH][CH][CH][CH][C]2N1[S](=O)(=O)c3sc(Cl)cc3 InChIKey=LTGDANNASYXQTL-SECBINFHSA-N InChI=1S/C13H12ClNO2S2/c1-9-8-10-4-2-3-5-11(10)15(9)19(16,17)13-7-6-12(14)18-13/h2-7,9H,8H2,1H3/t9-/m1/s1 InChI=1/C13H12ClNO2S2/c1-9-8-10-4-2-3-5-11(10)15(9)19(16,17)13-7-6-12(14)18-13/h2-7,9H,8H2,1H3/t9-/m1/s1 1924.8029806150 -1957.8531571 1-A 6008.6131 81 240 321 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.85903 -92.22492 -92.00833 -20.56228 -20.56176 -15.61473 -11.34946 -11.30300 -11.29080 -11.28528 -11.28122 -11.26930 -11.24718 -11.24587 -11.24246 -11.23920 -11.23669 -11.23620 -11.22136 -10.59224 -9.19479 -9.01771 -8.06176 -8.05813 -8.05805 -6.88144 -6.88092 -6.88008 -6.70009 -6.69914 -6.69720 -1.49132 -1.36557 -1.29185 -1.23417 -1.15783 -1.15227 -1.08865 -1.03555 -1.03187 -1.01935 -1.00666 -0.94445 -0.90711 -0.84880 -0.83184 -0.81451 -0.77107 -0.76722 -0.73981 -0.71509 -0.67868 -0.67485 -0.65606 -0.64695 -0.64150 -0.63158 -0.61104 -0.60253 -0.58651 -0.57984 -0.57828 -0.57184 -0.56261 -0.53489 -0.52907 -0.52370 -0.52208 -0.51016 -0.50561 -0.49905 -0.49768 -0.49484 -0.47961 -0.47690 -0.46229 -0.44345 -0.37732 -0.35681 -0.34015 -0.31269 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.08021 0.12905 0.13905 0.15938 0.17947 0.19157 0.21927 0.23011 0.24099 0.26304 0.27100 0.28427 0.28514 0.29292 0.29765 0.30361 0.30736 0.32143 0.32601 0.32702 0.33897 0.34501 0.34841 0.36119 0.37285 0.38938 0.39523 0.41293 0.41425 0.44379 0.45301 0.46584 0.48709 0.49891 0.51218 0.51555 0.52296 0.53995 0.54590 0.56126 0.57151 0.58260 0.61813 0.62153 0.63633 0.65222 0.68189 0.69621 0.71098 0.72795 0.73073 0.73932 0.75301 0.75585 0.76930 0.78861 0.79581 0.79842 0.80962 0.81318 0.82060 0.82727 0.83294 0.83576 0.84097 0.85276 0.86936 0.87462 0.88542 0.89408 0.90088 0.90566 0.92692 0.94559 0.96183 0.97800 0.98614 0.99712 1.00100 1.01823 1.02386 1.03387 1.04673 1.06327 1.08287 1.08638 1.09736 1.10398 1.11401 1.11542 1.11700 1.12180 1.12775 1.13430 1.15501 1.15784 1.16258 1.16832 1.17985 1.18654 1.19781 1.20888 1.21310 1.22028 1.22558 1.24340 1.25019 1.25366 1.27148 1.27281 1.27749 1.29624 1.31429 1.33824 1.34372 1.36031 1.36557 1.38298 1.38571 1.40804 1.41798 1.44487 1.45075 1.46426 1.50388 1.51561 1.53538 1.53758 1.54636 1.56216 1.57970 1.60335 1.62187 1.63578 1.66298 1.68746 1.69659 1.70885 1.73381 1.74518 1.75194 1.77023 1.78340 1.78988 1.81773 1.89617 1.93173 1.94006 1.99259 2.00726 2.04019 2.06786 2.07791 2.09235 2.09592 2.11605 2.12506 2.13191 2.15056 2.15388 2.15790 2.17205 2.17904 2.21075 2.22155 2.23735 2.25007 2.25914 2.28125 2.28550 2.30820 2.33290 2.34454 2.35930 2.36514 2.40079 2.40181 2.42805 2.43688 2.45467 2.50270 2.51215 2.53116 2.53935 2.54126 2.55385 2.56146 2.57012 2.57213 2.59494 2.60244 2.61603 2.63182 2.66893 2.67743 2.72035 2.76648 2.77759 2.79895 2.81683 2.86026 2.90272 2.92816 2.95894 2.97931 3.01202 3.02926 3.03765 3.05463 3.08630 3.12576 3.15015 3.15402 3.19027 3.22643 3.25587 3.28673 3.34053 3.34696 3.54994 3.84432 4.21451 4.31612 4.46675 4.47487 4.51439 4.52655 4.53725 4.55433 4.59459 4.61976 4.67446 4.69310 4.75498 4.80391 4.81213 4.85513 4.86068 5.02984 5.18236 10.69127 -0.0425 1.9374 -4.7545 5.1342 |XX|YY|ZZ|XY|XZ|YZ| -125.9253 -133.8936 -131.2700 8.1351 -0.6811 9.6571 |XX|YY|ZZ|XY|XZ|YZ| 4.4377 -3.5306 -0.9070 8.1351 -0.6811 9.6571 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -30.0436 35.0907 -13.0958 2.4518 -12.0180 -17.4944 6.9945 7.9354 -11.1788 -2.3901 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -4763.7492 -2250.0263 -1095.6698 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312.99980 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 27.2572 29.2616 45.6748 66.8764 92.0405 135.5182 161.0607 179.0502 218.1240 276.9015 284.7550 287.4342 294.1418 305.2213 341.1791 364.7948 412.8425 440.1745 477.2845 480.3866 520.8726 537.5148 557.1661 593.1889 606.3019 621.8949 647.8113 680.2750 707.7562 741.6303 784.4051 801.5461 802.8380 856.9064 898.5848 937.0127 940.7640 989.4194 1019.0369 1035.2488 1047.8530 1077.5601 1092.6426 1119.2363 1120.7493 1130.0046 1145.5800 1161.9212 1170.2150 1203.9650 1216.6468 1225.6337 1232.1011 1266.1288 1290.4922 1330.4608 1339.5212 1360.2784 1369.8951 1417.9079 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0.2743 0.3555 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 6 1 6 6 6 6 6 6 6 7 16 8 8 6 6 6 6 16 17 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 31.97207 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 4261.85506 7842.02607 9506.46313 0.99968 0.02310 -0.00999 -0.02266 0.99885 0.04220 0.01096 -0.04196 0.99906 1 0.02032 0.01104 0.00911 0.42346 0.23014 0.18984 39.22 42.10 65.72 96.22 132.43 194.98 231.73 257.61 313.83 398.40 409.70 413.55 423.20 439.15 490.88 524.86 593.99 633.31 686.71 691.17 749.42 773.36 801.64 853.47 872.33 894.77 932.06 978.76 1018.30 1067.04 1128.58 1153.25 1155.10 1232.90 1292.86 1348.15 1353.55 1423.55 1466.17 1489.49 1507.63 1550.37 1572.07 1610.33 1612.51 1625.82 1648.23 1671.75 1683.68 1732.24 1750.48 1763.41 1772.72 1821.68 1856.73 1914.24 1927.27 1957.14 1970.97 2040.05 2099.77 2124.07 2131.35 2139.92 2194.13 2257.50 2315.54 2344.19 2348.89 2361.40 2364.34 2383.35 2522.62 2581.80 2601.46 4616.23 4623.63 4692.95 4703.89 4746.08 4763.02 4832.29 4850.63 4874.48 4925.17 4944.55 4948.27 0.247557 0.263369 0.264313 0.201946 -1957.605601 -1957.589789 -1957.588844 -1957.651211 2.091799D-04 MUNgauss RevisionA2.1 retrievium 29-Apr-2021 DUDE C[C@@H]1Cc2ccccc2N1S(=O)(=O)c3ccc(s3)Cl C00470316 RHF 6-31G(d) (6D,10F) C1 312.999800 |X|Y|Z| 41.129631 28.693488 59.106855 41.164736 15 6 7 16 12 1 2 |36.858105| |12.511845|36.858105| |8.908147|17.644425|0.500000| |7.425759|12.329041|0.242720|36.858105| |5.700980|7.945971|0.163470|12.629943|36.858105| |4.195081|5.081475|0.115618|7.283345|13.805665|36.858105| |3.490295|4.042605|0.094970|4.959507|7.979355|13.720007|36.858105| |3.512505|4.060446|0.095610|4.483431|6.910068|7.923963|13.748762|36.858105| |4.257202|5.124605|0.117462|5.155109|7.877111|6.794577|7.878402|13.715583|36.858105| |5.766275|8.016089|0.165854|8.021289|13.745224|7.951940|6.926396|8.032530|13.775234|36.858105| |7.733980|12.781626|0.251070|7.966873|8.282512|5.288205|4.578127|5.092178|7.533075|13.362812|53.358707| |5.287761|7.053910|0.195851|5.030718|5.072500|3.820773|3.558879|4.082952|5.721800|7.055917|15.895141|388.023441| |5.579662|6.532528|0.203568|4.403446|4.061987|3.163119|2.908621|3.207159|4.151986|5.003583|10.577047|94.937749|73.516695| |4.139288|4.944546|0.130222|3.995060|4.417323|3.578950|3.581636|4.411144|6.366561|6.351665|10.502187|95.029682|13.587428|73.516695| |4.050327|5.586149|0.173598|4.686859|4.590751|3.624433|3.343433|3.666184|4.656606|5.543052|9.488462|76.949711|13.275732|13.166008|36.858105| |3.699835|4.877523|0.166049|4.159489|3.789535|3.087745|2.806243|2.961155|3.551926|4.190937|7.046342|49.110037|11.542738|9.012765|14.132269|36.858105| 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|17.602261|8.852464|0.214135|5.448359|4.577664|3.519373|3.074416|3.200509|3.931914|5.003767|9.574906|39.718479|11.763734|7.769886|4.040923|3.723408|2.952564|2.733478|22.070019|17.746847|0.300570|0.500000| |17.539256|8.847808|0.213711|6.692006|4.846927|3.782928|3.118976|3.042676|3.515021|4.555108|7.605796|30.068069|8.117186|6.034754|3.529760|3.381214|2.810001|2.607177|20.313749|17.318400|0.300462|0.300306|0.500000| |7.316065|8.724994|0.188049|17.575997|8.774493|6.507982|4.492594|3.934632|4.285859|5.949206|7.968881|28.689972|6.643808|5.939439|3.729524|3.442349|3.021351|2.951520|23.436728|19.905283|0.197884|0.144395|0.207881|0.500000| |5.589069|8.706074|0.225627|17.536002|8.863819|6.260147|4.445516|3.991047|4.446512|6.313900|8.657455|33.160150|7.314620|6.575027|4.900069|4.550337|4.032079|3.948430|30.889167|25.558626|0.138979|0.124319|0.149452|0.302383|0.500000| 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