Version2.5 2022-11-23T00:35:42Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 07-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1C=CNC(=N)CCC=C1C RHF 6-31G(d) (6D,7F) CC1C=CNC(=N)CCC=C1C C1[X(C10H16N2)] 78 C1 212 CC1C=CNC(=N)CCC=C1C N=C1CCC=C(C(C=CN1)C)C CC1C=CNC(=N)CCC=C1C InChIKey=NWMDIYVFYFHSRU-UHFFFAOYSA-N InChI=1S/C10H16N2/c1-8-4-3-5-10(11)12-7-6-9(8)2/h4,6-7,9H,3,5H2,1-2H3,(H2,11,12) InChI=1/C10H16N2/c1-8-4-3-5-10(11)12-7-6-9(8)2/h4,6-7,9H,3,5H2,1-2H3,(H2,11,12)/f/h11-12H CC1C=CNC(=N)CCC=C1C C01[X(C10H16N2)] 78 C1 212 CC1C=CNC(=N)CCC=C1C N[C@@H]1CCC[C@H]([C@H](CCN1)C)C C[C@@H]1CCC[C@@H](N)NCC[C@@H]1C InChIKey=NVUNJNHGQFYWSK-UTLUCORTSA-N InChI=1S/C10H22N2/c1-8-4-3-5-10(11)12-7-6-9(8)2/h8-10,12H,3-7,11H2,1-2H3/t8-,9+,10+/m1/s1 InChI=1/C10H22N2/c1-8-4-3-5-10(11)12-7-6-9(8)2/h8-10,12H,3-7,11H2,1-2H3/t8-,9+,10+/m1/s1 4.964141819778D+02 -2.595861473994D+03 718.8752471984 -496.8376928 1-A 2214.1153 45 167 212 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0.7783 0.3145 0.7571 0.5784 0.4227 0.8554 0.5620 0.7432 0.7198 0.8536 0.4496 0.7216 0.0999 0.2944 0.5807 0.8181 0.7096 0.3538 0.8513 0.8430 0.8396 0.8542 0.5812 0.3424 0.6974 0.8335 0.6341 0.8337 0.8342 0.8265 0.5362 0.8245 0.8566 0.8552 0.8100 0.7361 0.8535 0.7671 0.7405 0.8544 0.6782 0.8302 0.8275 0.6686 0.7568 0.5661 0.8450 0.8361 0.8221 0.8509 0.8571 0.8565 0.8291 0.4079 0.2663 0.0815 0.0039 0.2589 0.7121 0.5919 0.5660 0.7151 0.8571 0.8559 0.2582 0.6195 0.8056 0.4477 0.3549 0.5075 0.4055 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 6 6 6 6 7 6 7 6 6 6 6 6 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 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 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 1185.71934 2581.68083 3282.51448 0.99999 0.00514 -0.00041 -0.00515 0.99986 -0.01578 0.00033 0.01578 0.99988 1 0.07305 0.03355 0.02639 1.52206 0.69906 0.54980 67.76 161.58 209.08 249.94 311.08 337.48 364.12 374.62 412.56 452.04 514.63 586.46 661.75 709.93 791.27 808.08 843.16 860.61 942.32 1059.32 1095.44 1177.58 1247.42 1297.72 1351.28 1384.40 1404.61 1433.28 1528.44 1586.79 1592.08 1607.57 1619.11 1650.11 1683.28 1704.45 1751.24 1761.85 1846.47 1878.64 1928.86 1980.05 1990.17 2065.22 2112.10 2127.53 2163.76 2191.67 2212.71 2247.15 2261.39 2272.48 2341.09 2342.50 2356.37 2363.22 2369.58 2379.03 2383.35 2703.54 2721.23 2740.70 4595.30 4614.57 4653.02 4666.46 4688.15 4699.14 4703.01 4707.85 4722.36 4737.66 4765.59 4771.55 4782.10 4811.04 5315.27 5479.19 0.266464 0.277783 0.278727 0.229648 -496.571229 -496.559910 -496.558966 -496.608045 1.646118D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1C=CNC(=N)CCC=C1C RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 24.646682 37.305592 14.660467 23.799075 9 6 7 8 1 |36.858105| |12.407714|36.858105| |7.611009|12.611355|36.858105| |5.263230|7.534221|14.435966|36.858105| |4.525292|6.290445|7.842971|13.404969|53.358707| |3.767330|5.183800|5.681780|7.611549|18.652105|36.858105| |3.112354|3.960823|4.171225|5.243875|11.080792|15.102409|53.358707| |3.772498|5.401599|5.588623|6.373328|10.434630|12.606461|10.879423|36.858105| |4.300725|6.287671|5.309241|5.191776|7.996625|7.456499|7.802635|12.207858|36.858105| |5.087400|7.649869|5.860693|4.974116|6.578771|5.199731|5.566237|7.377715|12.597439|36.858105| |7.414512|12.462668|7.687846|5.527932|6.626457|4.645070|4.952897|5.675212|7.501679|14.373740|36.858105| |6.397632|7.316801|5.690248|4.219128|4.935620|3.445145|3.871151|4.063054|4.867491|7.722700|12.606506|36.858105| |17.559396|8.816880|6.916956|5.266324|6.303093|3.698321|4.235775|3.495051|3.813919|4.170015|5.451707|4.718809|0.500000| |17.551914|8.764312|5.519846|4.209596|5.276698|3.405687|3.943804|3.469069|4.154942|4.935288|6.795243|6.137965|0.301474|0.500000| |17.557104|8.697724|6.887406|4.745851|5.313584|3.301970|3.752001|3.374615|3.725359|4.536858|6.584256|6.853608|0.302122|0.301346|0.500000| |8.973170|17.631427|9.061002|7.257463|10.058928|6.124757|6.333927|5.943309|7.252932|7.283306|8.938482|5.513214|0.218697|0.212417|0.173757|0.500000| |6.836555|8.602003|17.664212|9.304625|7.684224|4.433933|4.694868|4.511683|4.293300|4.966572|6.567679|5.787890|0.171070|0.139294|0.202423|0.173390|0.500000| |4.279241|5.455149|9.178282|17.657930|12.204520|6.123688|6.301192|5.245745|4.176800|4.053116|4.409992|3.650563|0.120775|0.097399|0.113296|0.143261|0.226224|0.500000| |4.007448|5.036380|6.082953|9.365392|25.973875|9.523808|10.421912|5.684329|4.605666|3.880791|3.945028|3.098942|0.119202|0.096737|0.097212|0.162191|0.132336|0.217860|0.500000| |3.013138|3.693365|3.936885|5.012051|10.668382|10.075481|25.757283|5.826693|4.604329|3.520501|3.270643|2.612708|0.086072|0.077680|0.074101|0.120537|0.091327|0.126020|0.244987|0.500000| |3.117998|4.151599|4.272981|4.835892|7.811056|9.156534|10.640574|17.642116|8.749056|5.762878|4.453670|3.440870|0.081192|0.081400|0.078954|0.125126|0.101328|0.119214|0.130626|0.154368|0.500000| |3.862071|5.580861|6.371688|7.154021|9.648702|8.876938|8.136101|17.605815|8.722481|7.374037|6.063005|4.464218|0.097954|0.096097|0.099173|0.154644|0.147465|0.169226|0.146771|0.133056|0.302694|0.500000| |4.653683|6.658671|5.250742|5.163886|8.545790|7.527935|8.205838|8.753356|17.578357|8.861319|6.784198|4.462300|0.117443|0.127408|0.106893|0.249896|0.114998|0.112940|0.139535|0.139433|0.185827|0.180093|0.500000| |3.544967|4.709468|4.087533|4.049074|6.215960|5.870367|6.980661|8.825505|17.582853|8.986680|5.678463|4.169243|0.088548|0.098103|0.087386|0.146408|0.096670|0.095374|0.105674|0.114890|0.233889|0.184799|0.306938|0.500000| |4.151024|5.502877|4.582041|4.006351|5.274296|4.237097|4.786599|5.949211|8.654147|17.661517|9.238619|7.265237|0.096216|0.114785|0.107961|0.143894|0.115453|0.095644|0.089722|0.084636|0.144076|0.170285|0.176638|0.225563|0.500000| |4.721259|5.411502|4.541346|3.631817|4.385161|3.188543|3.653862|3.884090|4.661395|7.390420|8.858493|17.585547|0.103781|0.130342|0.137400|0.124265|0.127949|0.089611|0.077140|0.067886|0.094563|0.118601|0.114310|0.116929|0.233388|0.500000| |6.123700|6.683369|6.072307|4.389344|4.864550|3.299297|3.701138|3.788138|4.181387|5.950223|8.817059|17.514204|0.130034|0.150417|0.203497|0.136896|0.193223|0.108912|0.085631|0.070141|0.089580|0.119872|0.106959|0.099639|0.155310|0.301790|0.500000| |6.850126|6.487414|4.845329|3.681345|4.422949|3.058064|3.522780|3.458489|4.176985|5.994236|8.805573|17.543321|0.137325|0.203500|0.209462|0.142068|0.136285|0.089171|0.079084|0.067083|0.082870|0.101666|0.112223|0.102104|0.157514|0.301813|0.303001|0.500000| 496.413684 -2595.860952 954.694710 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