Version2.5 2022-11-23T14:44:47Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 09-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CCNC(=N)C(C=C)=C1C RHF 6-31G(d) (6D,7F) CC1CCNC(=N)C(C=C)=C1C C1[X(C10H16N2)] 78 C1 212 CC1CCNC(=N)C(C=C)=C1C C=CC1=C(C)C(C)CCNC1=N CC1CCNC(=N)C(=C1C)C=C InChIKey=ISRHSMRVQAYMPA-UHFFFAOYSA-N InChI=1S/C10H16N2/c1-4-9-8(3)7(2)5-6-12-10(9)11/h4,7H,1,5-6H2,2-3H3,(H2,11,12) InChI=1/C10H16N2/c1-4-9-8(3)7(2)5-6-12-10(9)11/h4,7H,1,5-6H2,2-3H3,(H2,11,12)/f/h11-12H CC1CCNC(=N)C(C=C)=C1C C01[X(C10H16N2)] 78 C1 212 CC1CCNC(=N)C(C=C)=C1C CC[C@H]1[C@@H](N)NCC[C@@H]([C@@H]1C)C CC[C@H]1[C@@H](N)NCC[C@H](C)[C@@H]1C InChIKey=OPMJIOCONNLZRO-QEYWKRMJSA-N InChI=1S/C10H22N2/c1-4-9-8(3)7(2)5-6-12-10(9)11/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9+,10-/m0/s1 InChI=1/C10H22N2/c1-4-9-8(3)7(2)5-6-12-10(9)11/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9+,10-/m0/s1 4.964126897942D+02 -2.618274550226D+03 730.0384619181 -496.830651 1-A 2048.2132 45 167 212 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0.8494 0.5273 0.8248 0.7669 0.7287 0.6985 0.8519 0.7142 0.7880 0.4469 0.2515 0.7286 0.4308 0.4192 0.0295 0.8558 0.7629 0.7039 0.5802 0.7658 0.4224 0.7776 0.8513 0.6715 0.8240 0.6698 0.8565 0.5663 0.8547 0.6617 0.5654 0.7186 0.6768 0.8508 0.6006 0.5630 0.8543 0.7553 0.5869 0.7479 0.5868 0.3183 0.6657 0.8115 0.8570 0.5627 0.6253 0.8135 0.7890 0.8148 0.8425 0.7939 0.8049 0.7746 0.7196 0.5475 0.3637 0.4883 0.0702 0.8050 0.6076 0.1471 0.7759 0.7540 0.3941 0.8427 0.8045 0.7751 0.4133 0.3173 0.8554 0.5083 0.4276 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 1494.83948 2039.61302 2849.27517 0.99982 -0.01644 0.00960 0.01647 0.99986 -0.00259 -0.00955 0.00275 0.99995 1 0.05794 0.04247 0.03040 1.20731 0.88484 0.63340 78.67 125.25 157.27 197.74 240.81 276.89 357.32 397.36 410.73 457.04 474.79 541.78 596.66 667.55 697.42 801.20 844.81 952.28 959.64 986.00 1134.95 1220.73 1241.93 1279.41 1336.46 1412.99 1440.59 1512.11 1550.93 1567.72 1583.71 1604.44 1642.84 1651.44 1680.03 1707.97 1766.23 1801.42 1838.60 1841.94 1953.08 1978.80 2029.36 2121.60 2133.15 2156.90 2203.66 2223.93 2253.40 2258.52 2271.68 2287.35 2339.87 2342.45 2362.29 2363.05 2372.64 2380.03 2410.28 2630.99 2678.44 2750.59 4554.98 4587.17 4596.06 4605.54 4622.74 4655.72 4669.92 4683.69 4692.41 4740.20 4785.11 4810.33 4861.69 4971.14 5320.86 5413.72 0.266188 0.277915 0.278859 0.228691 -496.564463 -496.552736 -496.551792 -496.601960 1.682643D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1CCNC(=N)C(C=C)=C1C RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 32.304908 27.080150 16.469823 24.333402 7 6 7 6 1 |36.858105| |12.395189|36.858105| |7.391278|12.383228|36.858105| |6.114062|7.314930|12.532331|36.858105| |5.111190|6.050423|7.599749|13.034854|53.358707| |5.652493|6.362754|6.204812|7.703713|18.415057|36.858105| |4.851030|4.809921|4.551568|5.586306|11.007045|15.140809|53.358707| |5.829008|7.543882|6.144388|5.898199|10.409467|12.637543|10.901417|36.858105| |4.090022|4.887211|4.266778|4.177941|7.293221|7.505224|8.600043|12.801304|36.858105| |3.387010|3.772081|3.453714|3.582628|6.354971|6.320087|8.580779|7.520854|14.403864|36.858105| |7.480312|12.478149|7.456920|5.803833|8.292355|7.647812|7.552214|14.287981|7.727041|5.152759|36.858105| |5.472492|7.538453|5.161038|4.058427|5.655882|4.873249|5.466538|7.586202|6.437818|4.500053|12.587961|36.858105| |17.526852|8.765072|6.848639|5.722684|6.068265|4.541600|5.456144|4.480027|3.352230|2.862926|5.462588|4.380988|0.500000| |17.555456|8.790288|5.436498|4.587805|5.634533|4.773877|5.887300|5.280886|3.959688|3.297894|6.842071|5.752124|0.301570|0.500000| |17.593438|8.693486|6.503292|6.521599|7.887490|6.789743|8.368113|6.137518|4.259531|3.639992|6.716075|4.748747|0.300837|0.303270|0.500000| |9.009862|17.537707|9.089063|5.500086|6.273053|4.724745|5.172047|5.701131|4.188189|3.288258|9.064547|7.802798|0.214692|0.218323|0.174038|0.500000| |5.449627|8.861812|17.551289|8.918296|9.380549|5.584028|5.587666|5.945115|4.389944|3.506604|7.055129|5.271873|0.139915|0.123083|0.136310|0.216768|0.500000| |6.699599|8.891036|17.513727|9.033929|7.624736|4.690129|5.089316|4.594404|3.445944|2.889059|5.509428|4.311502|0.201901|0.140323|0.157959|0.227611|0.302930|0.500000| |4.653830|5.433111|8.956276|17.577364|12.639005|5.700708|6.111418|4.605930|3.558959|3.146755|4.523268|3.431802|0.127952|0.102720|0.134099|0.125554|0.218121|0.221086|0.500000| |6.771115|6.621209|8.878095|17.477055|12.275155|6.784253|7.565896|5.106827|3.714772|3.278827|5.082261|3.679361|0.186031|0.136629|0.218169|0.140731|0.174369|0.218800|0.303207|0.500000| |4.280989|4.677999|5.682818|9.438414|25.903744|9.654188|10.585013|5.758065|4.531880|4.268396|4.670357|3.435715|0.107715|0.099047|0.137649|0.104252|0.145464|0.128633|0.231827|0.221434|0.500000| |4.335906|4.197586|4.226946|5.554063|10.661606|10.132913|25.760823|5.844935|4.843319|4.975991|4.480864|3.376975|0.104634|0.105982|0.152787|0.094136|0.105396|0.099510|0.128937|0.160465|0.249071|0.500000| |3.728790|4.573971|3.970031|3.685692|6.009077|5.509128|6.380896|8.794718|17.733182|9.304469|7.149066|7.292718|0.086536|0.102502|0.103211|0.115431|0.117644|0.090942|0.089479|0.090794|0.104760|0.106203|0.500000| |2.885279|3.194318|2.954719|3.015726|5.116474|4.675455|6.380305|5.466959|9.172358|17.706554|4.202489|3.963486|0.069204|0.079202|0.084476|0.079967|0.084554|0.070291|0.075534|0.077139|0.097521|0.109656|0.225973|0.500000| |3.365564|3.595258|3.359614|3.661835|6.682940|6.830045|10.787279|6.693486|9.041310|17.787063|4.615461|3.872356|0.079569|0.089924|0.104201|0.085743|0.092319|0.078667|0.089280|0.095198|0.130619|0.172465|0.174743|0.288530|0.500000| |4.433931|5.476428|4.137796|3.504943|5.115269|4.536015|5.326704|7.035988|7.342168|5.098391|8.705105|17.658691|0.100831|0.131574|0.113471|0.150774|0.118307|0.097711|0.083923|0.089233|0.088653|0.090675|0.259747|0.128243|0.116418|0.500000| |5.871141|7.161996|4.703752|3.704530|4.954481|4.207567|4.937448|5.834217|4.950387|3.767182|8.925610|17.530336|0.131592|0.189665|0.134594|0.226647|0.126884|0.115345|0.087515|0.097146|0.085586|0.086343|0.147684|0.093667|0.093505|0.303538|0.500000| |4.654808|6.637236|5.109555|3.880684|5.272857|4.227208|4.719505|6.031136|5.374395|3.930604|8.844222|17.502876|0.110115|0.130557|0.111693|0.210882|0.156457|0.121386|0.094277|0.095592|0.089592|0.083484|0.176227|0.099212|0.094338|0.300879|0.303190|0.500000| 496.412888 -2618.275124 965.941939 -70.948867 -1226.869164 730.038514 -496.830649 2.000842 4010000000000005 418EEE6377FFFFFB 4125FEDAA4FA4FA1 40A3680000000001 4010000000000000 4110693C00000000