Version2.5 2022-11-16T10:36:57Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 02-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1N=CNC(CC=C)C1(C)C RHF 6-31G(d) (6D,7F) CC1N=CNC(CC=C)C1(C)C C1[X(C10H18N2)] 84 C1 216 CC1N=CNC(CC=C)C1(C)C C=CCC1NC=NC(C1(C)C)C CC1N=CNC(CC=C)C1(C)C InChIKey=UNCSKOZYIRFZKR-UHFFFAOYSA-N InChI=1S/C10H18N2/c1-5-6-9-10(3,4)8(2)11-7-12-9/h5,7-9H,1,6H2,2-4H3,(H,11,12) InChI=1/C10H18N2/c1-5-6-9-10(3,4)8(2)11-7-12-9/h5,7-9H,1,6H2,2-4H3,(H,11,12)/f/h12H CC1N=CNC(CC=C)C1(C)C C01[X(C10H18N2)] 84 C1 216 CC1N=CNC(CC=C)C1(C)C CCC[C@@H]1NCN[C@@H](C1(C)C)C CCC[C@@H]1NCN[C@H](C)C1(C)C InChIKey=YVCXWUVGQUATIX-BDAKNGLRSA-N InChI=1S/C10H22N2/c1-5-6-9-10(3,4)8(2)11-7-12-9/h8-9,11-12H,5-7H2,1-4H3/t8-,9+/m1/s1 InChI=1/C10H22N2/c1-5-6-9-10(3,4)8(2)11-7-12-9/h8-9,11-12H,5-7H2,1-4H3/t8-,9+/m1/s1 4.976373175816D+02 -2.691968317029D+03 765.7063212243 -498.0207928 1-A 2127.7281 46 170 216 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1 1 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 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 1.00783 1.00783 1375.00545 2527.77211 2727.07690 0.99957 0.02911 -0.00210 -0.02902 0.99897 0.03486 0.00311 -0.03478 0.99939 1 0.06299 0.03426 0.03176 1.31253 0.71397 0.66179 101.93 115.85 157.07 182.87 294.92 331.25 369.42 392.63 407.57 472.19 498.65 544.47 571.15 623.55 653.57 716.61 752.73 777.29 850.88 890.61 937.63 1013.78 1132.26 1307.04 1332.01 1430.33 1446.56 1458.97 1490.48 1531.12 1552.23 1572.10 1582.64 1594.88 1635.28 1656.28 1671.38 1717.86 1764.96 1781.77 1865.15 1893.43 1934.39 1971.11 1988.98 2058.80 2078.52 2102.91 2158.89 2196.94 2226.78 2240.41 2244.97 2252.53 2274.39 2290.95 2345.58 2353.36 2359.58 2367.11 2372.66 2380.89 2396.84 2405.70 2694.52 2769.68 4595.66 4601.50 4604.55 4621.54 4636.59 4649.22 4679.86 4694.70 4717.08 4727.27 4747.55 4750.33 4756.11 4765.99 4784.19 4790.48 4898.99 5544.41 0.289931 0.301975 0.302919 0.252515 -497.730862 -497.718818 -497.717873 -497.768277 1.690558D-04 MUNgauss RevisionA2.1 retrievium 16-Nov-2022 GDB_13 Smiles: CC1N=CNC(CC=C)C1(C)C RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 22.846165 20.618788 34.360345 25.295581 6 6 7 4 2 |36.858105| |12.418620|36.858105| |7.870192|13.073229|53.358707| |5.670366|8.110627|20.675422|36.858105| |4.904327|6.737483|10.993548|13.892706|53.358707| |5.549164|7.411448|9.021490|7.839202|17.855247|36.858105| |5.409379|5.741521|7.138124|5.868938|10.510337|12.330848|36.858105| |3.840078|4.061692|5.491432|4.760022|8.639490|7.563077|12.642197|36.858105| |3.415367|3.507321|5.009529|4.370925|7.226082|5.380413|7.579601|14.434778|36.858105| |7.217393|12.213711|10.251064|6.917439|10.699322|12.261805|7.188782|4.825689|3.832932|36.858105| |6.399062|7.415676|6.716767|4.516373|6.835142|7.477043|6.210418|4.325002|3.422745|12.411981|36.858105| 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