Version2.5 2022-11-03T06:22:38Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 25-Oct-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1(C)CN1N=C1CCCC1=C RHF 6-31G(d) (6D,7F) CC1(C)CN1N=C1CCCC1=C C1[X(C10H16N2)] 78 C1 212 CC1(C)CN1N=C1CCCC1=C C=C1CCCC1=NN1CC1(C)C CC1(C)CN1N=C2CCCC2=C InChIKey=GSWPBXCMRQIJST-UHFFFAOYSA-N InChI=1S/C10H16N2/c1-8-5-4-6-9(8)11-12-7-10(12,2)3/h1,4-7H2,2-3H3 InChI=1/C10H16N2/c1-8-5-4-6-9(8)11-12-7-10(12,2)3/h1,4-7H2,2-3H3 CC1(C)CN1N=C1CCCC1=C C01[X(C10H16N2)] 78 C1 212 CC1(C)CN1N=C1CCCC1=C C[C@H]1CCC[C@@H]1NN1CC1(C)C C[C@H]1CCC[C@@H]1NN2CC2(C)C InChIKey=HLGJSFIJAABKOQ-VTGJNACWSA-N InChI=1S/C10H20N2/c1-8-5-4-6-9(8)11-12-7-10(12,2)3/h8-9,11H,4-7H2,1-3H3/t8-,9-,12?/m0/s1 InChI=1/C10H20N2/c1-8-5-4-6-9(8)11-12-7-10(12,2)3/h8-9,11H,4-7H2,1-3H3/t8-,9-,12?/m0/s1 4.964370696918D+02 -2.580202826021D+03 710.9317468665 -496.7951362 1-A 2548.0442 45 167 212 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|17.536430|8.845872|6.747491|6.177660|7.679541|5.746885|3.396482|2.756464|2.391909|2.473692|3.066682|3.249937|0.300812|0.300498|0.500000| |6.898484|8.913771|17.540682|6.131077|7.526419|6.754306|3.752183|3.190670|2.649059|2.558871|3.085625|3.000978|0.171492|0.140604|0.203403|0.500000| |5.465185|8.786314|17.638905|7.027554|9.302781|10.089275|5.130313|4.351652|3.401392|3.140192|3.823168|3.488394|0.139361|0.122932|0.139393|0.300648|0.500000| |6.742039|8.870756|17.551802|5.567284|8.706723|8.601240|4.499000|3.825146|2.986602|2.863591|3.479289|3.263002|0.200635|0.139412|0.164312|0.300997|0.302347|0.500000| |5.437075|8.683685|6.948536|17.701019|11.983136|10.202995|5.862199|4.378438|3.797185|3.743007|4.913033|4.788761|0.122519|0.140648|0.136647|0.164362|0.214947|0.143536|0.500000| |6.778175|8.518049|5.418314|17.688038|12.040875|7.907068|4.917562|3.601958|3.267995|3.520726|4.777850|5.462771|0.139553|0.206188|0.165190|0.136336|0.141078|0.121808|0.291656|0.500000| |3.021132|3.642312|3.577499|3.645849|6.272968|8.967014|8.929849|17.504520|8.812268|6.792750|6.474168|4.560435|0.084720|0.081380|0.072940|0.082744|0.108218|0.102709|0.102225|0.088578|0.500000| |3.082401|3.941645|4.089130|4.093476|6.528633|9.976514|8.799700|17.613188|8.609599|5.648482|5.718796|4.167571|0.083774|0.081020|0.075956|0.093950|0.134776|0.112090|0.123979|0.095873|0.301945|0.500000| |2.366862|2.781219|2.689930|3.000353|4.617832|5.782141|5.670894|8.670651|17.578058|8.667864|5.655054|4.142094|0.064382|0.065423|0.059092|0.065394|0.081972|0.073752|0.087329|0.076594|0.216848|0.194498|0.500000| |2.622566|3.198788|3.050157|3.675197|5.396861|6.802300|6.780828|8.825076|17.530562|8.813031|6.715580|4.808881|0.069224|0.072452|0.065666|0.073909|0.095447|0.080312|0.112068|0.093013|0.173968|0.215696|0.301946|0.500000| |2.664514|3.025983|2.730120|3.271713|5.325244|6.189463|6.392441|6.748076|8.819139|17.506248|8.869286|6.384409|0.072701|0.076563|0.064845|0.065993|0.079150|0.075185|0.089244|0.086346|0.188995|0.136736|0.218297|0.174271|0.500000| |2.576055|2.962175|2.644018|3.415351|5.152288|5.753865|5.747509|5.663449|8.651330|17.577593|8.747450|6.890931|0.068117|0.074639|0.063758|0.064899|0.077694|0.070377|0.095997|0.092524|0.137362|0.125106|0.195233|0.217398|0.302420|0.500000| |3.259139|3.575181|2.914103|4.235606|6.489302|6.116754|5.448250|4.239487|4.615467|6.943574|9.146705|17.682995|0.084160|0.101133|0.078621|0.071733|0.081183|0.076637|0.108220|0.124464|0.107986|0.098017|0.107227|0.120446|0.171797|0.201811|0.500000| |4.744625|5.329598|3.892663|6.605147|11.019546|8.530032|6.709312|4.479089|4.244222|5.440682|9.069463|17.820003|0.117159|0.153908|0.108020|0.093248|0.104845|0.099934|0.149856|0.198157|0.112694|0.106347|0.096785|0.112026|0.134145|0.138857|0.288407|0.500000| 496.436630 -2580.201170 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