Version2.4 2021-04-27T10:03:48Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO,RFO,RFO) FREQ IOp(6/10=2,6/11=2,6/12 DUDE Cc1ccc(s1)[C@@H](C2=CCCCC2)[NH3+] C50325494 RHF 6-31G(d) (6D,7F) Cc1ccc(s1)[C@@H](C2=CCCCC2)[NH3+] C01[X(C12H18N1S1)] 90 C1 250 Cc1ccc(s1)[C@@H](C1=CCCCC1)[NH3+] Cc1ccc(s1)[C@@H](C1=CCCCC1)[NH3+] Cc1sc(cc1)[C@H]([NH3+])C2=CCCCC2 InChIKey=WTQSHRUEAYTFEZ-GFCCVEGCSA-O InChI=1S/C12H17NS/c1-9-7-8-11(14-9)12(13)10-5-3-2-4-6-10/h5,7-8,12H,2-4,6,13H2,1H3/p+1/t12-/m1/s1 InChI=1/C12H17NS/c1-9-7-8-11(14-9)12(13)10-5-3-2-4-6-10/h5,7-8,12H,2-4,6,13H2,1H3/p+1/t12-/m1/s1/fC12H18NS/h13H/q+1 Cc1ccc(s1)[C@@H](C2=CCCCC2)[NH3+] C01[X(C12H18N1S1)] 90 C01 250 Cc1ccc(s1)[C@@H](C1=CCCCC1)[NH3+] [NH3][C@@H](C1=[CH][CH]=C(S1)C)C1=CCCCC1 Cc1sc(cc1)[C@H]([NH3])C2=CCCCC2 InChIKey=HVLFZYRIWJKRAG-GFCCVEGCSA-N InChI=1S/C12H18NS/c1-9-7-8-11(14-9)12(13)10-5-3-2-4-6-10/h5,7-8,12H,2-4,6H2,1,13H3/t12-/m1/s1 InChI=1/C12H18NS/c1-9-7-8-11(14-9)12(13)10-5-3-2-4-6-10/h5,7-8,12H,2-4,6H2,1,13H3/t12-/m1/s1 1008.4435857170 -916.6297134 1-A 3888.9590 56 194 250 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.09467 -15.86280 -11.47249 -11.39957 -11.39441 -11.37627 -11.37542 -11.37191 -11.35507 -11.34850 -11.33764 -11.33587 -11.33140 -11.32382 -9.10500 -6.78762 -6.78659 -6.78492 -1.48611 -1.31028 -1.26639 -1.19858 -1.15058 -1.13446 -1.11062 -1.08816 -1.02828 -0.98207 -0.95607 -0.94599 -0.92377 -0.87128 -0.85308 -0.83082 -0.82306 -0.79981 -0.76544 -0.74530 -0.71649 -0.70788 -0.69813 -0.69558 -0.68672 -0.66351 -0.65844 -0.65077 -0.64273 -0.62678 -0.62267 -0.59241 -0.58117 -0.57133 -0.56541 -0.49169 -0.47046 -0.44682 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208.11600 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 88 89 90 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 33.6204 48.1460 78.0643 113.6374 117.8205 146.4890 200.7885 224.8489 234.1694 255.1737 290.9011 314.7298 351.5579 361.3493 427.8004 491.3748 535.3360 564.4502 597.3935 618.3169 630.1748 686.8069 724.4737 743.4638 802.2593 828.1973 845.0014 889.6542 917.9862 934.7569 966.3117 994.5418 1035.1081 1041.9457 1060.9698 1074.5341 1109.2498 1126.8571 1134.7940 1159.8341 1170.6900 1173.4226 1213.6248 1252.7343 1267.1481 1276.8528 1321.2487 1334.5428 1370.5070 1391.8995 1419.3936 1437.0804 1472.1231 1496.8504 1511.5042 1518.5295 1531.4862 1536.2522 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0.0752 0.0380 0.1124 0.1167 0.1900 0.2355 0.1858 0.3632 0.3307 0.7679 0.6189 0.6700 0.8629 0.7521 1.2651 1.2339 0.9672 1.9102 1.2223 1.5303 0.6317 1.2490 0.6340 0.8334 1.2766 1.0132 1.0603 1.0043 1.1692 1.1050 1.5680 1.2653 1.1693 1.1685 1.4083 1.6899 2.8601 2.5375 1.1571 1.3563 1.8313 1.9594 1.4263 1.3694 2.1105 1.9040 1.6541 1.9454 2.2582 2.5811 2.1153 2.0850 1.7845 1.6844 1.6109 1.7279 1.7294 1.7320 1.8954 1.7740 8.9602 10.0912 2.0399 2.0568 13.4940 6.3393 6.4413 6.4925 6.5002 6.3319 6.7473 6.7887 6.9018 6.9554 7.0071 7.1168 7.0342 7.1381 7.3951 7.5325 8.0082 9.0506 9.0673 0.2073 0.4170 1.4940 1.8780 5.4613 6.5698 3.7673 7.7250 0.7151 5.5475 1.1635 0.6451 0.8791 3.3894 1.9369 0.5857 0.8727 1.6922 11.3492 1.5163 6.4378 2.0173 5.2622 4.5517 0.7651 2.5866 103.9028 3.4377 2.8251 29.4358 1.0209 4.6255 1.8583 9.4202 0.5183 8.7601 14.8991 19.6454 22.2043 17.3974 0.8228 1.4389 0.3586 19.9187 7.3120 9.8770 0.3207 60.8296 4.8097 0.7071 7.3212 44.8037 8.8492 9.5911 3.0492 8.1938 5.1130 2.5603 7.2462 2.2983 3.9037 11.8855 11.8306 9.6760 6.5193 243.4818 2.2361 83.4121 3.9789 56.7918 50.3538 24.1950 68.8259 18.9573 25.1152 25.3692 16.9481 15.6697 23.7417 36.6827 40.6631 9.8350 8.4415 0.1654 19.3404 5.3071 1.5613 63.5846 88.9087 79.7645 2.3346 4.2357 1.4814 0.4942 0.3824 0.4640 0.6133 0.5751 0.7601 1.5805 1.4049 2.5401 2.5322 1.1849 2.7040 1.2413 4.1012 2.6329 3.1713 3.3077 1.5118 14.8435 5.1705 3.2142 5.3051 11.9214 10.0565 1.3210 6.0322 0.8307 4.0357 4.0224 5.7614 3.4358 2.5024 3.3278 5.4968 4.1369 6.4570 11.8581 0.1135 5.9181 1.3988 6.8157 11.2154 0.4869 9.0739 10.2243 7.4302 2.7271 17.5863 10.4620 8.7642 1.8194 0.7935 8.8978 2.9988 0.5062 7.3074 8.5577 39.0638 20.8778 23.9841 4.9398 17.5463 5.3562 3.1037 205.4172 8.6148 5.4999 5.1692 66.6129 62.7199 140.8590 154.0162 28.6921 173.3900 45.0545 125.1705 120.5803 109.1223 87.0838 82.0740 9.4458 97.8607 69.9338 145.3190 81.2630 63.1066 28.0721 0.7485 0.7359 0.7498 0.7425 0.7492 0.4805 0.7486 0.7484 0.7499 0.6800 0.7343 0.0312 0.3920 0.6623 0.3036 0.6707 0.4112 0.3241 0.4403 0.6059 0.3319 0.0625 0.3021 0.4089 0.7443 0.1822 0.2915 0.4069 0.0360 0.7253 0.6481 0.6887 0.5954 0.4450 0.3016 0.2622 0.7362 0.7054 0.6541 0.3328 0.3873 0.5415 0.5275 0.7169 0.2209 0.7302 0.3940 0.7457 0.6627 0.5329 0.7410 0.7497 0.3702 0.7411 0.7191 0.4537 0.7466 0.7489 0.2172 0.6096 0.6191 0.7499 0.4729 0.7466 0.7499 0.2347 0.4044 0.3041 0.6281 0.7476 0.7439 0.2500 0.3406 0.2260 0.1528 0.6252 0.0335 0.6345 0.4126 0.2436 0.5322 0.7499 0.7220 0.1952 0.2500 0.5199 0.2300 0.0357 0.7491 0.5957 0.8561 0.8478 0.8570 0.8522 0.8566 0.6491 0.8562 0.8561 0.8571 0.8095 0.8468 0.0605 0.5632 0.7969 0.4658 0.8029 0.5828 0.4895 0.6114 0.7546 0.4984 0.1176 0.4641 0.5805 0.8534 0.3083 0.4514 0.5785 0.0694 0.8408 0.7865 0.8157 0.7464 0.6160 0.4635 0.4155 0.8481 0.8273 0.7909 0.4994 0.5583 0.7026 0.6907 0.8351 0.3618 0.8440 0.5653 0.8543 0.7972 0.6953 0.8512 0.8570 0.5404 0.8513 0.8366 0.6242 0.8549 0.8564 0.3568 0.7574 0.7647 0.8571 0.6422 0.8549 0.8571 0.3802 0.5759 0.4664 0.7716 0.8556 0.8531 0.4000 0.5081 0.3687 0.2651 0.7694 0.0648 0.7764 0.5842 0.3917 0.6947 0.8571 0.8386 0.3267 0.4000 0.6841 0.3740 0.0690 0.8565 0.7466 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 6 6 6 6 6 16 6 1 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1.00783 1.00783 1.00783 1456.69837 5569.72025 5966.58644 1.00000 -0.00037 -0.00113 0.00035 0.99988 -0.01575 0.00113 0.01575 0.99988 1 0.05946 0.01555 0.01452 1.23893 0.32403 0.30247 48.37 69.27 112.32 163.50 169.52 210.76 288.89 323.51 336.92 367.14 418.54 452.83 505.81 519.90 615.51 706.98 770.23 812.12 859.52 889.62 906.68 988.16 1042.36 1069.68 1154.27 1191.59 1215.77 1280.01 1320.78 1344.91 1390.31 1430.92 1489.29 1499.13 1526.50 1546.01 1595.96 1621.30 1632.72 1668.74 1684.36 1688.29 1746.14 1802.41 1823.14 1837.11 1900.98 1920.11 1971.85 2002.63 2042.19 2067.64 2118.06 2153.63 2174.72 2184.83 2203.47 2210.32 2231.70 2258.31 2328.86 2331.23 2342.82 2349.15 2358.87 2369.06 2376.62 2415.18 2561.28 2612.70 2622.94 2700.29 4555.76 4599.48 4611.79 4627.32 4633.24 4665.33 4670.88 4703.58 4707.75 4723.15 4760.15 4762.80 4793.84 4873.30 4911.15 5224.51 5386.48 5394.21 0.303304 0.316823 0.317767 0.262051 -916.326409 -916.312891 -916.311947 -916.367662 1.868690D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE Cc1ccc(s1)[C@@H](C2=CCCCC2)[NH3+] C50325494 RHF 6-31G(d) (6D,10F) C1 208.115996 |X|Y|Z| 53.827290 24.689554 19.543234 29.614477 12 6 16 11 1 |36.858105| |12.688748|36.858105| |7.425232|14.145287|36.858105| |5.035373|8.203501|13.299271|36.858105| |4.798274|7.615183|8.193547|14.128458|36.858105| |6.761757|10.959132|7.469731|7.464455|10.919079|388.023441| |3.513433|4.783599|5.063463|7.556737|12.707629|47.066578|36.858105| |3.160626|4.201525|4.768097|7.363899|9.102346|36.201277|17.650144|0.500000| |3.071764|3.912263|3.938083|5.138137|7.293481|38.453357|12.595481|0.248954|36.858105| |2.609146|3.212021|3.342232|4.271658|5.258988|28.541610|7.824760|0.212480|14.354754|36.858105| |2.274772|2.683035|2.731052|3.269647|3.838054|23.171778|4.921611|0.132486|7.592984|12.655434|36.858105| |2.343718|2.708948|2.652969|3.052264|3.644113|23.950022|4.352313|0.109612|6.633113|7.552005|12.453803|36.858105| |2.541889|2.946915|2.794502|3.199200|4.017178|27.738659|4.857754|0.114204|7.548392|6.731029|7.579987|12.474843|36.858105| |3.134657|3.822982|3.566882|4.216536|5.844669|39.960025|7.252510|0.150589|12.540971|7.647812|6.378446|7.577980|12.436856|36.858105| |3.220255|4.146915|4.185942|5.485976|7.747106|40.343811|12.271121|0.253775|7.677679|5.573997|4.021078|3.681278|4.364955|5.991825|53.358707| |3.369166|4.247419|4.022615|4.902926|7.016418|44.474001|8.913716|0.179795|6.915227|4.902225|3.772778|3.665534|4.602497|6.489252|25.683710|0.500000| |3.283706|4.230429|4.392706|5.713687|7.237830|37.949903|8.939453|0.223024|5.660068|4.497887|3.384204|3.101407|3.551166|4.620957|25.658978|0.325710|0.500000| |2.753460|3.409521|3.469655|4.411103|5.691438|31.446884|8.929947|0.220796|7.193313|5.793144|4.241579|3.757732|4.423244|5.573028|25.658660|0.324225|0.321760|0.500000| |17.569075|8.870231|5.821812|4.354472|4.327973|43.985488|3.301453|0.082120|2.888174|2.446595|2.144769|2.217411|2.446513|2.991258|4.329746|0.094469|0.091070|0.075728|0.500000| |17.570608|8.876592|5.851948|4.364687|4.331363|43.965369|3.292293|0.081801|3.012058|2.574006|2.290041|2.410189|2.604854|3.171127|4.052817|0.087208|0.082217|0.071782|0.301523|0.500000| |17.603051|8.963134|7.048201|4.647186|4.145766|36.343646|3.128562|0.080741|2.735723|2.386515|2.094308|2.129739|2.264231|2.727642|3.902579|0.081523|0.082321|0.069183|0.301344|0.301411|0.500000| |6.608608|8.929771|17.753512|8.609801|5.718082|37.739988|4.052038|0.110774|3.285020|2.904889|2.433277|2.352596|2.434152|2.989625|4.719468|0.092177|0.102142|0.082579|0.145476|0.146530|0.204265|0.500000| |4.024273|5.722496|8.616744|17.720582|8.907217|37.680859|6.774910|0.217241|4.751094|4.249937|3.240646|2.915969|2.965818|3.744816|6.827686|0.119494|0.147830|0.117963|0.098944|0.099168|0.107966|0.202771|0.500000| |2.498399|3.081601|3.330895|4.358057|5.016502|26.018617|7.335085|0.242646|9.148691|17.658441|8.651713|5.459510|4.885904|5.486998|7.219176|0.123469|0.125204|0.155503|0.064941|0.067562|0.064547|0.081781|0.127911|0.500000| |2.062191|2.401268|2.443864|2.898175|3.357124|20.511172|4.320745|0.118812|6.084965|9.007577|17.501224|8.793346|6.528377|5.283830|5.188106|0.099258|0.089902|0.116679|0.054683|0.057311|0.053019|0.061088|0.080593|0.204567|0.500000| |2.171220|2.539547|2.626494|3.112528|3.495396|21.076209|4.250587|0.119330|5.839158|8.980813|17.548942|8.792861|5.527983|4.937120|4.686208|0.089183|0.083288|0.099213|0.056386|0.060910|0.056230|0.066061|0.087426|0.216213|0.305034|0.500000| |2.086685|2.358060|2.307307|2.601172|3.021172|20.281211|3.518230|0.090742|4.880555|5.541035|8.843589|17.577720|8.816359|5.505809|4.242069|0.086735|0.074563|0.089566|0.055262|0.059784|0.053121|0.057714|0.069672|0.122474|0.220339|0.204601|0.500000| |2.486401|2.864517|2.794316|3.165822|3.724077|24.951503|4.193951|0.105537|6.063061|6.534644|8.851211|17.533223|8.872329|6.965583|4.662865|0.094984|0.081684|0.093972|0.064394|0.072101|0.062737|0.068895|0.083280|0.138354|0.174154|0.220479|0.303542|0.500000| |2.327365|2.680892|2.567422|2.949745|3.656706|24.801119|4.567083|0.109993|6.639243|6.221346|6.945940|8.853916|17.518106|8.832239|6.047036|0.129994|0.099958|0.132194|0.063084|0.065359|0.058039|0.062654|0.077117|0.131206|0.193560|0.139836|0.211192|0.173796|0.500000| |2.502725|2.819134|2.614218|2.889648|3.553003|26.218199|4.011083|0.095191|5.525054|4.919383|5.505380|8.809382|17.575119|8.865501|5.059019|0.111937|0.086693|0.102740|0.067387|0.072434|0.061683|0.063731|0.073762|0.106921|0.137070|0.123380|0.213612|0.211620|0.303267|0.500000| |3.532963|4.305517|3.885770|4.421650|6.036030|45.894095|6.331940|0.135067|8.899593|6.169527|5.395456|6.664488|8.839520|17.553151|6.813606|0.150301|0.114113|0.124559|0.091652|0.102112|0.084034|0.089613|0.105917|0.131719|0.121946|0.125877|0.138980|0.199529|0.174029|0.219760|0.500000| |3.221191|3.884111|3.516547|4.061947|5.690376|42.523045|6.791027|0.139042|8.794524|5.771902|4.870194|5.523781|8.858002|17.472835|9.153666|0.232456|0.141585|0.169495|0.087895|0.089412|0.076868|0.081595|0.098753|0.126430|0.121486|0.108969|0.123577|0.140788|0.218853|0.210616|0.305178|0.500000| 916.056314 -4155.795909 1414.932389 -100.266168 -1925.073374 1008.443658 -916.629716 2.000626 4037FFFFFFFFFFFC 41E9745AEEFFFFFE 417CD55BAD4F4AC1 4111D0B000000000 C051000000000000 41EEB8AC797FFFFD