Version2.4 2021-04-27T10:54:27Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 12-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1cc(c(cc1Cl)S[C@H]2CC[NH2+]C2)Cl C51783943 RHF 6-31G(d) (6D,7F) c1cc(c(cc1Cl)S[C@H]2CC[NH2+]C2)Cl C01[X(C10H12Cl2N1S1)] 72 C1 246 Clc1ccc(c(c1)S[C@@H]1C[NH2+]CC1)Cl Clc1ccc(c(c1)S[C@@H]1C[NH2+]CC1)Cl Clc1ccc(Cl)c(S[C@H]2CC[NH2+]C2)c1 InChIKey=ZPVWTQCTAJRZIT-QMMMGPOBSA-O InChI=1S/C10H11Cl2NS/c11-7-1-2-9(12)10(5-7)14-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6H2/p+1/t8-/m0/s1 InChI=1/C10H11Cl2NS/c11-7-1-2-9(12)10(5-7)14-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6H2/p+1/t8-/m0/s1/fC10H12Cl2NS/h13H/q+1 c1cc(c(cc1Cl)S[C@H]2CC[NH2+]C2)Cl C01[X(C10H12Cl2N1S1)] 72 C01 246 Clc1ccc(c(c1)S[C@@H]1C[NH2+]CC1)Cl Cl[C]1[CH][CH][C]([C]([CH]1)S[C@@H]1C[NH2]CC1)Cl Cl[C]1[CH][CH][C](Cl)[C]([CH]1)S[C@H]2CC[NH2]C2 InChIKey=XEBQJPVDRCWPKE-QMMMGPOBSA-N InChI=1S/C10H12Cl2NS/c11-7-1-2-9(12)10(5-7)14-8-3-4-13-6-8/h1-2,5,8H,3-4,6,13H2/t8-/m0/s1 InChI=1/C10H12Cl2NS/c11-7-1-2-9(12)10(5-7)14-8-3-4-13-6-8/h1-2,5,8H,3-4,6,13H2/t8-/m0/s1 1230.1058810743 -1756.375794 1-A 4411.5707 64 182 246 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.96214 -104.92883 -92.09226 -15.86427 -11.46152 -11.46046 -11.43942 -11.43472 -11.42075 -11.41283 -11.40455 -11.37955 -11.37478 -11.37307 -10.69549 -10.66215 -9.10165 -8.16482 -8.16163 -8.16145 -8.13157 -8.12801 -8.12799 -6.78445 -6.78301 -6.78106 -1.50547 -1.33591 -1.28091 -1.27287 -1.21712 -1.20003 -1.17978 -1.11005 -1.08695 -1.03722 -0.98463 -0.96701 -0.95495 -0.91586 -0.90875 -0.81688 -0.80274 -0.80010 -0.79620 -0.75606 -0.75470 -0.74964 -0.71921 -0.70393 -0.69434 -0.68674 -0.68241 -0.67752 -0.64310 -0.63054 -0.62546 -0.60309 -0.58643 -0.56032 -0.55452 -0.50213 -0.47489 -0.44927 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.02290 0.00247 0.01506 0.04314 0.05672 0.07187 0.09673 0.10636 0.11380 0.12246 0.13264 0.13596 0.15159 0.15436 0.16938 0.17552 0.18364 0.20547 0.21376 0.22135 0.22864 0.23196 0.25908 0.28580 0.29338 0.32047 0.32901 0.35057 0.39804 0.41255 0.43642 0.45206 0.48165 0.49158 0.49710 0.51338 0.52366 0.53290 0.53809 0.54081 0.54833 0.56775 0.57305 0.59383 0.60103 0.61342 0.63860 0.64527 0.66518 0.69205 0.70253 0.71099 0.71680 0.73256 0.73516 0.74090 0.75065 0.76364 0.76431 0.78300 0.80135 0.82645 0.84180 0.85043 0.87975 0.88612 0.89936 0.92221 0.93035 0.93782 0.95282 0.96194 0.96750 0.97376 0.98355 0.99166 0.99362 1.01638 1.01954 1.02535 1.03726 1.04513 1.05116 1.05413 1.06377 1.06814 1.07362 1.08911 1.10081 1.12283 1.13812 1.14089 1.14432 1.15003 1.18044 1.20947 1.22565 1.23861 1.26647 1.29942 1.31210 1.32656 1.36184 1.37698 1.40919 1.42393 1.45610 1.48018 1.52757 1.56585 1.57871 1.57984 1.62358 1.63091 1.67832 1.69553 1.70221 1.73267 1.74271 1.81489 1.90144 1.92082 1.92829 1.94178 1.95654 1.98078 1.99302 2.06527 2.08666 2.11216 2.11699 2.14531 2.16438 2.18039 2.21336 2.24745 2.25522 2.28216 2.29307 2.30804 2.32495 2.33038 2.33120 2.36481 2.37403 2.41829 2.47676 2.49485 2.52027 2.52121 2.55326 2.61491 2.67360 2.72813 2.73348 2.77871 2.78936 2.79603 2.80651 2.85842 2.89728 2.95569 2.97167 2.98181 3.00983 3.02002 3.28271 3.59499 4.15887 4.23546 4.36958 4.38042 4.42681 4.45869 4.51066 4.54969 4.63116 4.63924 4.70446 4.71990 4.83974 4.96898

11.60202 -11.7123 0.1188 4.5128 12.5522 |XX|YY|ZZ|XY|XZ|YZ| -43.4456 -91.1665 -98.2503 -7.9415 -9.0061 -2.3861

|XX|YY|ZZ|XY|XZ|YZ| 34.1752 -13.5457 -20.6295 -7.9415 -9.0061 -2.3861

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -193.5808 2.1439 16.2610 -11.9761 -14.5014 41.9460 -27.1105 -0.3584 8.8661 -1.8999

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248.00675 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 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 38.5202 56.1137 89.9295 107.1109 113.1199 162.4829 217.1587 227.7442 237.2623 310.5392 346.1560 355.9195 400.5757 451.2559 492.3264 523.9490 611.2932 621.0367 666.2402 697.6461 738.3059 784.6227 818.2644 873.2375 893.2927 911.7470 936.8957 952.7946 969.6283 990.5584 1030.9615 1067.7549 1112.0387 1112.8469 1129.5374 1154.8517 1184.3502 1204.2985 1228.1629 1240.8909 1281.3967 1284.4210 1342.4391 1382.6446 1397.1643 1401.5116 1429.0876 1450.7960 1476.3349 1522.1302 1522.7249 1536.7254 1556.5958 1628.9092 1638.8146 1646.8638 1663.0656 1745.9016 1773.4577 1820.7479 3262.1013 3283.0491 3304.8782 3314.8951 3317.7205 3369.2502 3371.1627 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7.0974 7.1199 7.4471 7.4094 7.4597 7.4990 7.5592 8.3919 9.0338 6.8619 4.0753 1.6544 1.1836 5.6305 16.3145 1.1964 1.1496 6.1787 0.0476 1.0545 0.6263 0.0299 1.5431 2.4095 8.3802 29.9017 3.5752 1.1349 2.5241 0.9341 5.9633 1.6004 4.4886 8.0373 8.7818 13.7187 33.1919 2.8979 0.9556 8.9657 29.0090 0.2099 1.1732 52.0504 4.5762 2.0971 8.9032 51.1956 15.0083 4.6674 8.9064 6.2141 4.9243 10.0642 22.1327 0.8494 33.9939 0.1376 14.9644 8.4865 6.9345 98.1644 92.4929 7.6243 9.4388 12.8178 6.6886 12.1422 80.8768 6.3771 4.5869 5.2594 0.5493 4.2415 1.7836 0.8677 0.0104 0.5556 0.1127 83.5237 138.9671 1.4697 1.1835 4.3104 0.7430 0.1713 1.3094 0.8079 0.6427 0.9238 2.8618 1.1851 10.4624 1.0362 1.0113 3.3160 0.9541 1.6124 2.0942 11.8044 7.0989 8.5619 1.0499 9.1201 1.5934 7.4303 10.0813 3.8724 0.7917 2.1601 4.6286 0.7721 4.3499 0.5663 3.0644 7.9678 3.7020 3.1858 7.5634 14.2938 8.6281 4.2369 5.9774 3.7736 8.8542 0.4571 2.3803 4.7394 9.9931 0.2391 1.0252 8.4279 2.1490 1.4976 0.1967 12.8458 9.4704 6.7246 12.5338 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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 6 6 6 6 6 6 17 16 6 1 6 6 7 1 1 6 17 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 31.97207 12.00000 1.00783 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

2158.14023 6176.64182 7589.92979 0.99950 -0.03101 -0.00643 0.03095 0.99947 -0.00971 0.00672 0.00951 0.99993 1 0.04013 0.01402 0.01141 0.83625 0.29219 0.23778 55.42 80.74 129.39 154.11 162.75 233.78 312.44 327.67 341.37 446.80 498.04 512.09 576.34 649.26 708.35 753.85 879.51 893.53 958.57 1003.76 1062.26 1128.90 1177.30 1256.39 1285.25 1311.80 1347.98 1370.86 1395.08 1425.19 1483.32 1536.26 1599.98 1601.14 1625.15 1661.57 1704.02 1732.72 1767.05 1785.37 1843.64 1848.00 1931.47 1989.32 2010.21 2016.46 2056.14 2087.37 2124.12 2190.01 2190.86 2211.01 2239.59 2343.64 2357.89 2369.47 2392.78 2511.96 2551.61 2619.65 4693.44 4723.58 4754.98 4769.39 4773.46 4847.60 4850.35 4899.87 4907.67 4919.58 5275.87 5388.06 0.224249 0.236719 0.237663 0.183354 -1756.151545 -1756.139075 -1756.138131 -1756.192440 1.821533D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE c1cc(c(cc1Cl)S[C@H]2CC[NH2+]C2)Cl C51783943 RHF 6-31G(d) (6D,10F) C1 248.006752 |X|Y|Z| 16.899830 31.745583 55.839094

31.057608 12 6 7 16 10 1 1

|36.858105| |13.779028|36.858105| |7.948091|13.768202|36.858105| |6.826892|7.889786|13.672453|36.858105| |7.938053|6.887329|7.959237|13.687490|36.858105| |13.769117|7.969120|6.903158|7.908676|13.788772|36.858105| |7.049873|4.779552|4.242927|4.766971|7.069480|11.010075|448.794386| |4.166761|4.666304|6.798167|10.680187|6.976335|4.726884|28.290381|388.023441| |3.575089|3.879590|5.097962|6.736872|5.412528|4.019543|25.663639|73.974755|36.858105| |3.637229|3.740161|4.637043|6.274104|5.792910|4.280824|28.224786|55.860931|17.642404|0.500000| |2.794474|3.015345|3.770964|4.552068|3.869495|3.068302|20.731888|49.688928|12.391693|0.241737|36.858105| |2.622272|2.933802|3.677180|4.066800|3.329500|2.750628|18.421503|40.999142|7.797195|0.156626|12.369675|36.858105| |3.025541|3.521481|4.540931|4.733816|3.685265|3.078849|19.911994|42.754116|8.094576|0.159783|7.867335|12.535333|53.358707| |2.763449|3.205761|3.940128|3.927224|3.178938|2.757619|18.183977|32.609222|5.866669|0.128825|5.915801|8.988686|25.721314|0.500000| |3.235175|3.912223|5.267576|5.223385|3.858753|3.223642|20.371412|46.714883|7.017460|0.141641|6.382549|9.099154|25.655118|0.326589|0.500000| |3.547980|4.027555|5.212327|5.816887|4.579185|3.720378|23.590653|48.268750|12.512203|0.244952|8.011688|7.828581|17.253241|0.251664|0.257390|36.858105| |4.788034|7.112532|10.900250|6.918375|4.729502|4.227754|24.523454|41.027329|4.611359|0.109083|3.737110|4.052115|7.222051|0.131012|0.192863|5.174766|448.794386| |17.754557|8.928295|5.653308|4.930895|5.649192|8.919118|53.706831|23.999645|2.997452|0.085184|2.424009|2.296837|3.567572|0.067800|0.077146|3.013853|31.782845|0.500000| |8.931060|17.757525|8.939928|5.630998|4.962643|5.661792|31.629654|27.465911|3.327137|0.088254|2.691238|2.696172|4.422775|0.084505|0.100806|3.569632|54.920975|0.215170|0.500000| |5.654777|4.963061|5.656322|8.916958|17.758754|8.948739|54.093236|47.771949|5.475644|0.174284|4.020840|3.296730|4.730082|0.083145|0.098443|4.296405|31.287910|0.124386|0.107751|0.500000| |2.558100|2.703021|3.250615|3.838932|3.442911|2.813780|19.623227|36.988451|8.841866|0.221180|17.593648|8.786625|8.558919|0.146284|0.139412|6.834492|25.527541|0.062593|0.067646|0.100784|0.500000| |2.659022|2.833656|3.509670|4.296711|3.740075|2.952970|20.270151|49.027661|8.667383|0.194766|17.619786|8.735518|7.921012|0.128392|0.145909|5.711021|27.655885|0.064335|0.070242|0.111014|0.302940|0.500000| |2.325852|2.569812|3.103028|3.349460|2.849008|2.422225|16.616280|31.080310|5.812507|0.129867|8.655401|17.662737|12.236812|0.234541|0.185182|6.245837|27.410035|0.057529|0.066648|0.078792|0.224868|0.185952|0.500000| |2.534260|2.859339|3.595044|3.914724|3.176620|2.636794|17.656809|40.299933|6.192810|0.129709|8.637610|17.674354|12.266476|0.195869|0.238983|5.898906|33.017115|0.061815|0.073572|0.087041|0.176027|0.221291|0.301031|0.500000| |4.195480|4.965247|6.531298|6.667267|5.064694|4.231970|25.705909|45.262607|8.583702|0.196920|5.657033|5.679570|12.212623|0.207254|0.231538|17.681402|50.374079|0.097315|0.121112|0.123952|0.138065|0.124934|0.132069|0.132353|0.500000| |3.141346|3.442577|4.151063|4.543675|3.897045|3.299822|21.900314|35.994508|8.815904|0.216418|7.065321|6.765351|12.342348|0.227630|0.182068|17.608875|32.831474|0.076121|0.086532|0.104451|0.197756|0.140964|0.171571|0.139363|0.299662|0.500000| 1755.376842 -6600.498402 2001.488261 -142.848465 -2986.481764 1230.105970 -1756.375795 2.000569 4038000000000002 423B05383F0FFFF8 41CACF990CF613D0 4111E58000000000 B7BA22391F5F0C00 41F216E3075FFFFE