Version2.5 2022-09-07T20:34:41Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 01-Jun-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1C2=NNCC22CCC1(C)C2 RHF 6-31G(d) (6D,7F) CC1C2=NNCC22CCC1(C)C2 C1[X(C10H16N2)] 78 C1 212 CC1C2=NNCC22CCC1(C)C2 CC1C2=NNCC32CC1(C)CC3 CC1C2=NNCC23CCC1(C)C3 InChIKey=GAIWOHUSEVSFMD-UHFFFAOYSA-N InChI=1S/C10H16N2/c1-7-8-10(6-11-12-8)4-3-9(7,2)5-10/h7,11H,3-6H2,1-2H3 InChI=1/C10H16N2/c1-7-8-10(6-11-12-8)4-3-9(7,2)5-10/h7,11H,3-6H2,1-2H3 CC1C2=NNCC22CCC1(C)C2 C01[X(C10H16N2)] 78 C1 212 CC1C2=NNCC22CCC1(C)C2 C[C@H]1[C@@H]2NNC[C@@]32C[C@@]1(C)CC3 C[C@H]1[C@@H]2NNC[C@@]23CC[C@]1(C)C3 InChIKey=ULENEVAMSFQQID-QEYWKRMJSA-N InChI=1S/C10H18N2/c1-7-8-10(6-11-12-8)4-3-9(7,2)5-10/h7-8,11-12H,3-6H2,1-2H3/t7-,8-,9+,10-/m0/s1 InChI=1/C10H18N2/c1-7-8-10(6-11-12-8)4-3-9(7,2)5-10/h7-8,11-12H,3-6H2,1-2H3/t7-,8-,9+,10-/m0/s1 4.965509787654D+02 -2.701681460203D+03 771.6731671638 -496.8437282 1-A 1808.2176 45 167 212 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0.8558 0.3326 0.8113 0.2382 0.5574 0.3595 0.1727 0.6509 0.1546 0.1607 0.8544 0.3712 0.4584 0.8441 0.7394 0.8371 0.8042 0.7099 0.5686 0.6349 0.7227 0.7874 0.7300 0.8571 0.8554 0.8074 0.7367 0.8462 0.8386 0.8475 0.7938 0.8417 0.8521 0.8571 0.8557 0.7115 0.8358 0.6713 0.8570 0.8570 0.8549 0.8521 0.7125 0.6979 0.8494 0.8343 0.8510 0.8488 0.8560 0.8183 0.8012 0.7964 0.4673 0.4307 0.7016 0.0276 0.5081 0.1434 0.1915 0.0959 0.8391 0.8513 0.8300 0.8412 0.5781 0.8261 0.6518 0.8517 0.4829 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 7 7 6 6 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 14.00307 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 1094.79743 2016.58775 2437.22595 0.99953 -0.03074 -0.00109 0.03075 0.99942 0.01496 0.00063 -0.01499 0.99989 1 0.07911 0.04295 0.03554 1.64847 0.89495 0.74049 141.04 258.94 323.87 338.89 345.51 374.91 421.87 453.94 536.00 543.66 675.78 735.62 757.19 793.11 864.03 977.58 1059.72 1126.21 1161.42 1206.95 1297.83 1321.01 1350.40 1381.71 1447.10 1474.51 1514.33 1539.94 1557.22 1582.78 1640.76 1647.92 1670.84 1709.33 1745.30 1781.34 1802.94 1832.05 1866.89 1916.08 1940.52 1963.22 2014.25 2019.75 2046.31 2073.84 2122.01 2144.39 2163.45 2179.42 2250.00 2258.06 2292.40 2353.80 2357.83 2362.49 2367.95 2370.11 2377.89 2388.26 2409.47 2831.08 4566.36 4584.44 4598.12 4621.64 4622.86 4625.36 4651.08 4680.83 4685.69 4688.48 4692.15 4711.96 4712.67 4719.26 4736.14 5473.35 0.268915 0.278672 0.279616 0.234514 -496.574813 -496.565056 -496.564112 -496.609214 1.512728D-04 MUNgauss RevisionA2.1 retrievium 07-Sep-2022 GDB_13 Smiles: CC1C2=NNCC22CCC1(C)C2 RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 22.598394 32.002111 16.534299 22.867253 10 6 7 8 2 |36.858105| |12.468436|36.858105| |7.426790|12.622755|36.858105| |5.881159|7.473343|15.242346|53.358707| |4.253175|5.220017|8.878647|18.365900|53.358707| |3.945159|5.198090|8.262836|11.078111|17.569141|36.858105| |5.175530|7.743738|12.685068|11.122754|11.188406|12.504359|36.858105| |5.049799|6.343926|7.787479|7.894369|7.983831|7.196900|12.348627|36.858105| |6.093332|7.472517|6.673902|6.509796|5.890486|4.922065|7.894443|12.251546|36.858105| |7.163537|12.151490|8.126254|7.218391|6.055437|5.075508|8.394411|7.766791|12.291437|36.858105| |5.727360|7.351748|5.090490|5.229268|4.512376|3.686118|5.111299|4.973720|7.394186|12.527502|36.858105| |4.953907|7.891786|8.201076|7.604096|7.052052|6.977669|12.405700|7.972537|8.025905|12.269793|7.299222|36.858105| |17.573119|8.861717|6.672081|8.288220|5.779652|3.721616|4.513109|4.219135|4.635488|5.342267|4.480200|4.193231|0.500000| |17.548364|8.775972|5.449956|6.074797|4.706107|3.322234|4.262195|4.257376|5.455503|6.502884|6.202545|4.411285|0.301577|0.500000| 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|5.048934|5.676772|7.204431|8.185901|8.383063|6.480715|8.699652|17.576440|8.587504|5.926222|4.129548|5.703238|0.120807|0.115303|0.165883|0.121126|0.129813|0.133506|0.176506|0.302383|0.500000| |4.668572|5.464279|4.959644|5.199699|4.916490|4.208603|6.078576|8.706065|17.552011|8.798000|7.073796|6.860168|0.103577|0.124129|0.138153|0.123355|0.084943|0.103391|0.111576|0.226729|0.179247|0.500000| |6.895197|6.890192|5.850244|6.073438|5.349547|4.142337|5.948537|8.601926|17.591246|8.622981|6.351679|5.697251|0.140565|0.174040|0.237252|0.140530|0.090915|0.098627|0.106539|0.180481|0.219996|0.304170|0.500000| |6.135026|6.568753|4.500045|4.797082|4.102381|3.219938|4.300888|4.432959|6.666873|8.788562|17.540178|5.376529|0.130209|0.207305|0.150930|0.169101|0.074177|0.084864|0.080294|0.106944|0.107771|0.176878|0.183631|0.500000| 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