Version2.0 2018-11-15T16:09:38Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 30-Aug-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CSCCC[NH3+] C01529637 RHF 6-31G(d) (6D,7F) CSCCC[NH3+] C01[X(C4H12N1S1)] 48 C1 118 CSCCC[NH3+] CSCCC[NH3] CSCCC[NH3] InChIKey=DZIMSMQICFXBES-UHFFFAOYSA-N InChI=1S/C4H12NS/c1-6-4-2-3-5/h2-4H2,1,5H3 InChI=1/C4H12NS/c1-6-4-2-3-5/h2-4H2,1,5H3 CSCCC[NH3+] C01[X(C4H12N1S1)] 48 C01 118 CSCCC[NH3+] CSCCC[NH3] CSCCC[NH3] InChIKey=DZIMSMQICFXBES-UHFFFAOYSA-N InChI=1S/C4H12NS/c1-6-4-2-3-5/h2-4H2,1,5H3 InChI=1/C4H12NS/c1-6-4-2-3-5/h2-4H2,1,5H3 307.6099886017 -610.1915399 1-A 1294.7947 29 89 118 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.04377 -15.90174 -11.48342 -11.40693 -11.39170 -11.34793 -9.05424 -6.73724 -6.73573 -6.73356 -1.52271 -1.25625 -1.16979 -1.09613 -1.01833 -0.98400 -0.96175 -0.92279 -0.85109 -0.82466 -0.74276 -0.74226 -0.70055 -0.68891 -0.67448 -0.65666 -0.60530 -0.54466 -0.44679 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -0.02573 0.04877 0.05200 0.05861 0.09152 0.12048 0.12154 0.13431 0.15372 0.16655 0.17169 0.19268 0.19452 0.22204 0.22826 0.25003 0.25648 0.44239 0.45437 0.47363 0.47917 0.50067 0.54588 0.55290 0.59422 0.63236 0.65829 0.67832 0.70281 0.71338 0.73662 0.74650 0.85760 0.86392 0.89710 0.90901 0.91954 0.93897 0.95784 0.96678 1.00173 1.01011 1.01202 1.04479 1.04840 1.05171 1.05319 1.08208 1.09328 1.10173 1.13438 1.22468 1.24347 1.25793 1.43115 1.46930 1.48967 1.53146 1.59551 1.68382 1.85640 1.88461 1.90454 1.90670 1.99058 2.02116 2.07049 2.07372 2.14739 2.17708 2.29663 2.39104 2.39362 2.43026 2.44860 2.47763 2.50104 2.54590 2.55801 2.56732 2.70119 2.81525 2.93246 3.95224 4.23589 4.42838 4.52970 4.55806 4.73701

11.45753 13.3635 1.2483 0.0000 13.4216 |XX|YY|ZZ|XY|XZ|YZ| 13.6450 -42.8472 -43.5171 -5.6390 0.0000 -0.0000

|XX|YY|ZZ|XY|XZ|YZ| 37.8847 -18.6074 -19.2773 -5.6390 0.0000 -0.0000

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 179.6407 1.0159 0.0000 16.8115 -5.1154 0.0000 17.4736 1.8166 -0.0000 -0.0000

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98.0677 35.6351 110.5017 97.5467 11.3235 68.0037 62.3978 94.3165 37.6367 69.9682 28.3858 54.3674 0.7500 0.7500 0.7038 0.7500 0.7500 0.7500 0.4511 0.1812 0.1990 0.2505 0.7500 0.7078 0.7500 0.2355 0.5908 0.7500 0.7500 0.4729 0.5420 0.7500 0.2605 0.7500 0.7477 0.7500 0.7500 0.7459 0.6668 0.6491 0.7500 0.7399 0.7056 0.5392 0.7328 0.6650 0.7500 0.7438 0.0805 0.0986 0.0028 0.7500 0.7500 0.0835 0.7500 0.6890 0.7500 0.0094 0.7500 0.6841 0.8571 0.8571 0.8261 0.8571 0.8571 0.8571 0.6217 0.3067 0.3319 0.4007 0.8571 0.8289 0.8571 0.3813 0.7427 0.8571 0.8571 0.6421 0.7029 0.8571 0.4134 0.8571 0.8557 0.8571 0.8571 0.8545 0.8001 0.7872 0.8571 0.8505 0.8274 0.7006 0.8458 0.7988 0.8571 0.8531 0.1490 0.1795 0.0056 0.8571 0.8571 0.1541 0.8571 0.8159 0.8571 0.0187 0.8571 0.8124

298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 16 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 31.97207 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

160.43245 1958.81508 2065.07290 0.99987 -0.01581 -0.00000 0.01581 0.99987 -0.00000 0.00000 0.00000 1.00000 1 0.53988 0.04422 0.04194 11.24923 0.92134 0.87394 79.96 134.91 178.77 196.04 277.83 356.17 365.63 480.67 664.75 1120.17 1172.38 1208.99 1293.13 1363.90 1469.80 1476.89 1559.63 1569.09 1620.91 1693.33 1765.94 1975.86 2017.83 2098.64 2112.99 2166.95 2193.98 2244.48 2323.10 2336.98 2358.30 2360.10 2378.09 2423.00 2630.53 2630.58 4622.27 4640.79 4652.59 4679.22 4716.26 4728.00 4777.80 4794.00 4822.17 5214.37 5362.08 5363.87 0.178408 0.186903 0.187847 0.144602 -610.013132 -610.004637 -610.003693 -610.046938 1.450444D-04 MUNgauss RevisionA1.9 retrievium 15-Nov-2018 DUDE CSCCC[NH3+] C01529637 RHF 6-31G(d) (6D,10F) C1 106.069041 |X|Y|Z| 10.926843 33.401893 7.696167

14.109558 0 |36.858105| |10.524767|388.023441| |6.847593|74.686082|36.858105| |4.573063|49.728424|12.441317|36.858105| |3.594635|32.911678|7.561837|12.510229|36.858105| |2.881041|26.010674|4.939538|7.652359|12.546423|53.358707| |2.800509|25.537527|4.602851|7.022469|9.035463|25.638953|0.500000| |2.800509|25.537533|4.602852|7.022472|9.035463|25.638952|0.325136|0.500000| |2.573686|22.193957|4.123087|5.630256|9.002163|25.637050|0.324613|0.324613|0.500000| |17.611089|55.976758|6.401890|4.321588|3.537837|3.838899|0.076806|0.074571|0.070746|0.500000| |17.611088|55.976760|6.401885|4.321586|3.537836|3.838897|0.074571|0.076806|0.070746|0.298316|0.500000| |17.618564|57.391957|5.103653|3.813426|3.051527|3.466818|0.069559|0.069559|0.063616|0.300858|0.300858|0.500000| |6.483575|56.262603|17.568205|8.819009|6.902281|6.231282|0.113430|0.121702|0.110026|0.163140|0.194443|0.134457|0.500000| |6.483576|56.262601|17.568205|8.819009|6.902281|6.231282|0.121702|0.113430|0.110026|0.194443|0.163140|0.134457|0.301348|0.500000| |4.282502|47.054598|8.860771|17.538329|8.866234|9.550647|0.210223|0.174570|0.144966|0.115186|0.107538|0.102451|0.173532|0.212156|0.500000| |4.282502|47.054598|8.860771|17.538329|8.866234|9.550647|0.174570|0.210223|0.144966|0.107538|0.115186|0.102451|0.212156|0.173532|0.301932|0.500000| |3.484404|30.238439|6.778033|8.741273|17.636657|12.389500|0.179462|0.219194|0.220709|0.094152|0.099185|0.082042|0.202378|0.167931|0.172706|0.210802|0.500000| |3.484404|30.238440|6.778033|8.741273|17.636657|12.389501|0.219194|0.179462|0.220709|0.099185|0.094152|0.082042|0.167931|0.202378|0.210802|0.172706|0.300472|0.500000| 609.850628 -2046.961153 575.800613 -56.491638 -917.801550 307.610011 -610.191539 2.000559 BBC79CA100000000 40C2DB8000000001 4064749C34115B1F 0 0 0