Version2.4 2021-04-27T11:16:59Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCc1cnc(s1)C2(CCCCC2)[NH3+] C54159021 RHF 6-31G(d) (6D,7F) CCc1cnc(s1)C2(CCCCC2)[NH3+] C01[X(C11H19N2S1)] 93 C1 252 CCc1cnc(s1)C1([NH3+])CCCCC1 CCc1cnc(s1)C1([NH3+])CCCCC1 CCc1sc(nc1)C2([NH3+])CCCCC2 InChIKey=VIBHLTUMSZKLCY-UHFFFAOYSA-O InChI=1S/C11H18N2S/c1-2-9-8-13-10(14-9)11(12)6-4-3-5-7-11/h8H,2-7,12H2,1H3/p+1 InChI=1/C11H18N2S/c1-2-9-8-13-10(14-9)11(12)6-4-3-5-7-11/h8H,2-7,12H2,1H3/p+1/fC11H19N2S/h12H/q+1 CCc1cnc(s1)C2(CCCCC2)[NH3+] C01[X(C11H19N2S1)] 93 C01 252 CCc1cnc(s1)C1([NH3+])CCCCC1 CCC1=[CH][N]=[C](S1)C1([NH3])CCCCC1 CCc1sc(nc1)C2([NH3])CCCCC2 InChIKey=GCEAJVSXLXINFE-UHFFFAOYSA-N InChI=1S/C11H19N2S/c1-2-9-8-13-10(14-9)11(12)6-4-3-5-7-11/h8H,2-7H2,1,12H3 InChI=1/C11H19N2S/c1-2-9-8-13-10(14-9)11(12)6-4-3-5-7-11/h8H,2-7H2,1,12H3 1060.6290931833 -933.8262865 1-A 3910.5248 57 195 252 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5.1397 15.8200 21.3045 9.4010 2.2069 1.1033 0.1091 2.2010 2.8388 1.1324 12.2819 0.3650 4.2595 0.3538 15.2901 1.7884 4.6156 5.9480 12.5199 9.9953 19.1347 6.6463 3.9820 59.8751 242.6968 1.3945 10.8092 51.7550 54.4846 25.5793 52.4698 10.7314 38.5664 17.1024 17.4629 12.3779 0.9388 16.6921 10.1477 27.3269 8.7614 26.8861 40.1949 29.9686 4.8658 78.8614 118.4375 95.2914 0.8156 1.7279 0.5962 0.2949 0.9792 0.4168 0.5879 0.3882 0.4623 1.8597 1.6645 0.2814 1.1608 0.8604 1.2127 0.6547 1.7876 1.1339 1.6654 1.5644 1.0809 0.9145 1.5424 17.5895 4.6312 1.6003 2.2586 9.6478 5.5928 0.5983 0.0892 3.7692 3.9588 0.2410 9.4664 6.0803 5.6801 11.1512 3.2680 3.5294 4.9219 3.4674 0.7790 12.3662 5.9092 3.2132 5.7714 4.7577 3.1843 12.7511 2.4310 16.1531 15.0688 9.8815 1.2614 5.4626 1.4963 0.5236 0.8824 1.8072 3.5654 14.0141 25.9710 16.3382 21.5001 3.7936 12.3360 2.2387 5.3319 22.8178 159.0909 9.6948 4.6063 3.3857 44.6718 106.8649 59.3507 70.8236 55.0887 118.9131 70.2202 103.6495 23.6358 91.7352 163.6424 133.4950 34.4881 35.4098 116.9774 108.1672 48.4429 28.5741 35.6199 0.7474 0.7487 0.6949 0.6359 0.6213 0.7274 0.4420 0.2988 0.2738 0.1667 0.1896 0.6333 0.2094 0.7497 0.7184 0.6898 0.6414 0.7401 0.3272 0.6469 0.7497 0.4790 0.5583 0.0494 0.5216 0.6514 0.4073 0.0693 0.3848 0.1896 0.6716 0.6488 0.7435 0.3965 0.3417 0.6719 0.5564 0.7347 0.7093 0.7480 0.1016 0.7429 0.7471 0.3038 0.5938 0.7419 0.5854 0.6930 0.6797 0.7388 0.7399 0.7358 0.7143 0.5417 0.6884 0.7493 0.7435 0.6430 0.7367 0.4357 0.4825 0.7499 0.7433 0.7496 0.7485 0.7259 0.7488 0.5975 0.2524 0.3577 0.2523 0.4390 0.6740 0.7207 0.2913 0.2496 0.0238 0.1447 0.2278 0.1170 0.1115 0.7480 0.7444 0.5725 0.2707 0.3807 0.2297 0.4139 0.5726 0.3003 0.0112 0.4056 0.6193 0.8555 0.8563 0.8200 0.7774 0.7664 0.8422 0.6130 0.4601 0.4300 0.2858 0.3187 0.7755 0.3462 0.8570 0.8361 0.8164 0.7815 0.8506 0.4931 0.7856 0.8569 0.6477 0.7166 0.0942 0.6856 0.7889 0.5788 0.1296 0.5558 0.3187 0.8035 0.7870 0.8529 0.5678 0.5094 0.8038 0.7150 0.8471 0.8299 0.8558 0.1845 0.8525 0.8553 0.4660 0.7451 0.8518 0.7385 0.8186 0.8093 0.8498 0.8505 0.8478 0.8333 0.7027 0.8154 0.8567 0.8529 0.7827 0.8484 0.6070 0.6510 0.8571 0.8528 0.8569 0.8562 0.8412 0.8564 0.7481 0.4031 0.5269 0.4030 0.6101 0.8053 0.8377 0.4511 0.3995 0.0465 0.2529 0.3711 0.2095 0.2006 0.8558 0.8535 0.7281 0.4260 0.5515 0.3736 0.5855 0.7282 0.4618 0.0221 0.5771 0.7649 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 6 6 6 6 7 6 16 6 6 6 6 6 6 7 1 1 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 14.00307 12.00000 31.97207 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 1.00783 1.00783 1231.09972 5666.06050 5997.59863 0.99999 -0.00380 -0.00394 0.00391 0.99958 0.02883 0.00383 -0.02885 0.99958 1 0.07035 0.01529 0.01444 1.46596 0.31852 0.30091 49.95 78.88 98.93 151.64 220.17 248.87 287.39 344.12 352.11 386.93 428.23 487.11 537.84 553.23 603.15 680.93 711.86 727.97 783.01 870.06 952.19 1004.25 1019.58 1030.14 1193.06 1227.01 1238.78 1253.28 1269.22 1344.60 1389.22 1427.00 1442.54 1464.50 1479.99 1553.55 1561.34 1601.38 1659.95 1674.26 1721.79 1734.81 1737.12 1805.59 1835.94 1859.66 1864.18 1942.26 1992.70 1996.84 2027.08 2059.25 2063.48 2101.99 2148.52 2150.72 2175.41 2202.32 2204.69 2224.76 2256.61 2337.17 2341.71 2345.45 2360.41 2362.42 2365.74 2367.53 2377.02 2409.43 2424.42 2548.82 2581.44 2635.41 4557.44 4571.55 4626.14 4626.26 4632.85 4640.13 4645.64 4692.88 4700.60 4706.19 4710.60 4712.42 4718.85 4728.99 4741.43 4943.97 5191.86 5342.97 5427.56 0.316474 0.329903 0.330848 0.275614 -933.509812 -933.496383 -933.495439 -933.550672 1.852524D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE CCc1cnc(s1)C2(CCCCC2)[NH3+] C54159021 RHF 6-31G(d) (6D,10F) C1 211.126896 |X|Y|Z| 55.160129 22.789651 18.667097 28.629466 11 6 7 16 9 1 1 |36.858105| |12.428078|36.858105| |7.489633|12.656641|36.858105| |5.278895|7.414212|14.186425|36.858105| |4.069816|5.059341|8.251088|13.814482|53.358707| |4.069499|4.861077|7.822668|8.679649|20.319898|36.858105| |5.534457|6.683331|10.932061|7.568230|10.212870|11.037680|388.023441| |3.145241|3.526623|4.835996|5.238402|10.669064|12.550157|47.131721|36.858105| |2.823884|3.154477|4.053417|4.079825|7.153090|7.453000|40.875353|12.405695|36.858105| |2.333224|2.526290|3.080118|3.137229|5.285922|4.856626|28.410510|7.438342|12.421207|36.858105| |2.283041|2.388424|2.869662|2.902848|4.802189|4.338591|26.204699|6.375904|7.523846|12.448511|36.858105| |2.425476|2.521124|3.088064|3.224473|5.509147|4.873089|27.391421|7.406740|6.424169|7.536393|12.448855|36.858105| |2.991010|3.143924|4.073334|4.287478|7.773631|7.536145|37.941350|12.360669|7.484694|6.429020|7.507279|12.414097|36.858105| |2.719241|3.085884|4.077724|4.823929|10.052226|7.985194|33.454219|12.499090|7.669223|6.197936|5.189951|6.175159|7.695946|53.358707| |2.624852|3.048944|3.975822|4.692982|9.268600|7.039477|31.794566|9.026476|7.318338|5.830435|4.522661|4.869659|5.666537|25.675626|0.500000| |2.413417|2.670339|3.384186|3.879544|7.341113|5.798497|27.629971|8.967971|6.719750|6.584979|5.742601|7.079942|7.317136|25.737259|0.323486|0.500000| |2.841232|3.236696|4.323553|5.493853|12.174464|7.894262|32.750124|9.141746|5.697173|4.710142|4.257385|5.260965|6.831602|25.556459|0.327518|0.319364|0.500000| |17.580768|8.828605|5.492578|4.230266|4.575877|3.332583|30.595030|2.679128|2.460714|2.076006|2.030283|2.133808|2.557475|3.224648|0.064180|0.059155|0.068473|0.500000| |17.572431|8.770627|6.799826|5.350799|5.655655|4.032577|35.857937|3.144427|2.738945|2.291820|2.279450|2.479844|3.079284|3.745838|0.072632|0.068170|0.081365|0.301313|0.500000| |17.557858|8.737763|6.706852|4.711346|5.305811|4.141560|43.078072|3.268134|2.990846|2.466009|2.436148|2.558715|3.157404|3.723739|0.072842|0.067843|0.077888|0.302184|0.301214|0.500000| |8.833831|17.570613|9.073392|7.130126|6.441421|4.249686|36.360166|3.174992|2.823301|2.308500|2.180275|2.316871|2.839728|3.956413|0.080512|0.070271|0.086219|0.213764|0.210408|0.172562|0.500000| |8.824582|17.552060|8.954779|5.841054|5.973710|4.400178|44.175684|3.314303|3.110064|2.492069|2.320529|2.386222|2.909038|3.944696|0.081096|0.070131|0.082442|0.213113|0.172775|0.210027|0.304216|0.500000| |4.802105|6.530362|8.877017|17.782002|12.256490|5.993583|37.985282|4.205925|3.389025|2.728420|2.545000|2.827854|3.594538|5.662506|0.114276|0.096059|0.134541|0.112230|0.139265|0.114478|0.203789|0.144160|0.500000| |2.764214|3.186740|4.062952|4.122234|7.067048|6.835110|38.730883|8.812710|17.531594|8.740535|5.468961|4.814126|5.469410|9.642920|0.222010|0.166781|0.149930|0.067575|0.073464|0.080084|0.080058|0.089107|0.096081|0.500000| |3.039974|3.337748|4.218219|3.976488|6.525796|6.944264|46.713500|8.968751|17.563575|8.879692|6.816273|5.668485|6.753332|7.613635|0.147804|0.138633|0.127677|0.073224|0.080614|0.092040|0.080883|0.092646|0.090893|0.304731|0.500000| |2.164618|2.362243|2.866759|3.010965|5.122044|4.435823|25.024961|6.596059|8.769037|17.477450|8.818413|6.734287|5.611443|9.190327|0.183066|0.220161|0.138824|0.053867|0.059463|0.062520|0.061021|0.064483|0.074176|0.211499|0.173380|0.500000| |2.192452|2.365694|2.807469|2.798819|4.525253|4.062404|25.642691|5.477063|8.900036|17.583762|8.809146|5.491476|4.832897|6.418469|0.130206|0.135737|0.105198|0.054811|0.059162|0.064689|0.060045|0.065960|0.068327|0.212415|0.217390|0.305619|0.500000| |2.022652|2.103085|2.470358|2.510316|4.063168|3.509117|21.670014|4.788097|5.489121|8.830486|17.577939|8.832595|5.483302|5.857734|0.107447|0.136484|0.100994|0.050603|0.056219|0.059591|0.053939|0.056990|0.062381|0.122792|0.139980|0.215009|0.211227|0.500000| |2.375237|2.443479|2.896937|2.837968|4.552030|4.178181|27.215747|5.651576|6.794430|8.861464|17.525523|8.859000|6.758852|5.914929|0.107476|0.125820|0.103001|0.058644|0.065435|0.071722|0.061176|0.066321|0.068721|0.139361|0.201266|0.173574|0.215097|0.303869|0.500000| |2.238119|2.351792|2.864442|3.081787|5.312996|4.426331|24.192760|6.523159|5.567978|6.712401|8.825860|17.468794|8.751281|9.068693|0.144208|0.244829|0.157913|0.055157|0.063831|0.064469|0.061083|0.061788|0.076684|0.124543|0.130010|0.195558|0.138363|0.215989|0.173682|0.500000| |2.330562|2.362146|2.822511|2.909912|4.773957|4.086736|24.447539|5.465570|4.840187|5.491371|8.806450|17.581614|8.904487|6.397295|0.107182|0.145119|0.119021|0.057296|0.066854|0.068617|0.060451|0.061868|0.071926|0.106460|0.127471|0.138450|0.123161|0.210755|0.215417|0.306222|0.500000| |3.274442|3.337080|4.262134|4.198168|7.048312|7.059011|42.520398|8.974760|6.740712|5.634631|6.751278|8.858588|17.569567|7.640562|0.126448|0.145359|0.143848|0.076957|0.093174|0.099136|0.081690|0.085835|0.096662|0.139008|0.198173|0.130120|0.126394|0.139026|0.198211|0.173119|0.217977|0.500000| |3.039903|3.165083|4.093375|4.506397|8.188442|6.949194|34.678695|8.816749|5.478591|4.830143|5.464183|8.737777|17.542242|9.751325|0.145541|0.189043|0.205716|0.072038|0.089521|0.087271|0.080827|0.079406|0.107160|0.123211|0.139084|0.125912|0.106553|0.122790|0.138630|0.212239|0.211439|0.304695|0.500000| 933.227252 -4299.757651 1474.161257 -102.086320 -1994.455462 1060.629170 -933.826292 2.000642 4038000000000001 41E6279F4FFFFFFE 4178A8C321642C83 40F5B58000000000 C03E000000000000 41C8CFC331000001