Version2.5 2022-11-23T03:40:38Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 08-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)CC(C)=C1C RHF 6-31G(d) (6D,7F) CC1C(CNC=N)CC(C)=C1C C1[X(C10H18N2)] 84 C1 216 CC1C(CNC=N)CC(C)=C1C N=CNCC1CC(=C(C1C)C)C CC1C(CNC=N)CC(=C1C)C InChIKey=BWALFPTVHPVDLR-UHFFFAOYSA-N InChI=1S/C10H18N2/c1-7-4-10(5-12-6-11)9(3)8(7)2/h6,9-10H,4-5H2,1-3H3,(H2,11,12) InChI=1/C10H18N2/c1-7-4-10(5-12-6-11)9(3)8(7)2/h6,9-10H,4-5H2,1-3H3,(H2,11,12)/f/h11-12H CC1C(CNC=N)CC(C)=C1C C01[X(C10H18N2)] 84 C1 216 CC1C(CNC=N)CC(C)=C1C NCNC[C@H]1C[C@H]([C@H]([C@H]1C)C)C C[C@@H]1C[C@H](CNCN)[C@H](C)[C@@H]1C InChIKey=QLCZJOPCGUJBKX-ZYUZMQFOSA-N InChI=1S/C10H22N2/c1-7-4-10(5-12-6-11)9(3)8(7)2/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9-,10-/m1/s1 InChI=1/C10H22N2/c1-7-4-10(5-12-6-11)9(3)8(7)2/h7-10,12H,4-6,11H2,1-3H3/t7-,8-,9-,10-/m1/s1 4.976444495623D+02 -2.596973381962D+03 717.9647436471 -498.0376536 1-A 2900.4213 46 170 216 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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 1.00783 1.00783 979.53421 3917.65487 4556.82721 0.99999 -0.00157 -0.00309 0.00157 0.99999 0.00314 0.00309 -0.00314 0.99999 1 0.08842 0.02211 0.01901 1.84245 0.46067 0.39605 53.34 105.09 150.09 170.42 193.53 223.87 232.64 326.18 368.78 408.70 431.47 439.56 467.69 492.26 594.04 665.43 696.63 741.34 882.81 909.59 985.72 1112.66 1154.79 1262.28 1277.46 1359.11 1408.22 1492.11 1537.92 1575.99 1588.67 1604.98 1651.17 1681.93 1705.08 1711.95 1748.05 1777.29 1796.56 1823.43 1845.75 1881.56 1934.22 1968.34 2027.29 2082.12 2101.38 2127.69 2151.11 2186.41 2235.57 2248.18 2253.32 2256.23 2266.36 2341.04 2345.68 2351.17 2360.18 2362.55 2368.58 2375.51 2402.93 2438.23 2720.86 2748.02 4546.51 4576.68 4578.42 4587.37 4589.94 4597.10 4613.79 4637.48 4648.56 4656.51 4694.60 4700.71 4708.22 4724.61 4749.17 4754.18 5421.82 5549.36 0.289010 0.302041 0.302985 0.249346 -497.748644 -497.735613 -497.734669 -497.788307 1.799027D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1C(CNC=N)CC(C)=C1C RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 23.597012 46.578289 13.193060 24.385333 5 6 5 |36.858105| |12.395665|36.858105| |7.311335|12.287373|36.858105| |6.398177|7.309780|12.501037|36.858105| |4.331919|4.936162|7.803543|13.130257|53.358707| |3.588244|3.781654|5.109828|7.783291|19.031883|36.858105| |3.618631|3.559384|4.441770|6.768446|11.231505|15.135943|53.358707| |5.709977|7.816903|12.383116|7.363533|8.530043|4.461373|5.275206|36.858105| |5.713818|8.077889|7.970033|5.065642|5.809957|3.325228|4.112137|12.585181|36.858105| |4.059947|4.971830|5.000146|3.718756|4.616583|2.785388|3.465742|7.310776|12.688043|36.858105| |7.533892|12.512467|7.973653|5.055362|5.409199|3.143867|3.988906|8.114782|14.363673|7.459004|36.858105| |5.823982|7.271598|4.998469|3.703348|4.151277|2.538602|3.288148|4.986368|7.475054|5.941255|12.676196|36.858105| |17.557337|8.721810|6.525350|6.872397|6.162839|3.869168|5.509953|4.832666|4.501488|3.371681|5.475088|4.488015|0.500000| |17.553685|8.775723|5.391129|4.717611|4.745070|2.985537|4.118951|4.566407|4.987498|3.779307|6.847600|6.369879|0.302917|0.500000| |17.549136|8.733377|6.681471|6.130655|5.889952|3.644189|5.062424|6.069622|5.889259|4.293091|6.832146|5.219073|0.301014|0.302064|0.500000| |8.928540|17.497988|8.752153|6.173126|6.031304|3.492024|4.482376|5.736585|6.001102|4.153025|8.807043|6.742516|0.214052|0.213544|0.173463|0.500000| |5.524024|8.962310|17.483034|8.951565|9.826086|4.797872|5.480732|8.950553|6.788448|4.645421|6.822555|4.676022|0.143244|0.124220|0.136891|0.231052|0.500000| |6.234752|6.763510|8.821164|17.495305|12.358234|6.814429|8.787593|5.418189|4.238960|3.208993|4.517630|3.508412|0.209116|0.131877|0.152593|0.179738|0.211700|0.500000| |6.879480|6.530214|8.806119|17.635476|12.632470|7.176978|9.881474|6.724442|4.803203|3.619093|4.755971|3.562251|0.209221|0.137754|0.204821|0.147189|0.174162|0.303849|0.500000| |3.877797|4.667034|7.358381|9.102538|26.048188|9.506645|8.262048|6.073017|4.244294|3.427340|3.904885|3.021643|0.109923|0.089159|0.105323|0.120420|0.222332|0.202518|0.181518|0.500000| |3.020248|3.233034|4.254923|5.645118|12.702381|17.564408|12.524504|3.907427|2.994234|2.590995|2.795969|2.301246|0.088690|0.071683|0.085008|0.084329|0.116569|0.142011|0.143672|0.236231|0.500000| |3.056493|2.998119|3.616710|5.003817|8.245588|10.208229|25.878639|3.270449|2.628580|2.275878|2.543491|2.144530|0.093861|0.072993|0.087412|0.078136|0.093444|0.135679|0.147016|0.137039|0.238310|0.500000| |4.348417|5.679515|8.674261|6.204613|8.581761|4.509775|5.097048|17.530292|8.763061|6.754066|5.975014|4.147505|0.107824|0.101210|0.125804|0.129516|0.224788|0.131530|0.152416|0.185765|0.115085|0.089492|0.500000| 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|4.515007|5.378238|4.211123|3.212253|3.750827|2.323908|2.997641|4.526788|6.946025|6.686047|8.810314|17.600830|0.101000|0.133812|0.119595|0.138306|0.111701|0.083584|0.086475|0.076578|0.059395|0.054918|0.109235|0.111176|0.146574|0.243055|0.148795|0.500000| |6.276539|6.517049|4.425583|3.496398|3.879343|2.425507|3.212422|4.336691|5.887492|4.870372|8.854681|17.528209|0.132183|0.216557|0.156867|0.167520|0.111473|0.093448|0.096608|0.076880|0.060714|0.058391|0.099917|0.111153|0.118685|0.149746|0.110427|0.302268|0.500000| |5.149048|6.603118|4.645620|3.511740|3.977693|2.444068|3.155983|4.331381|5.838626|4.775114|8.897710|17.515704|0.117220|0.157006|0.122498|0.198473|0.128275|0.095541|0.091429|0.081680|0.061957|0.057417|0.104110|0.103440|0.108842|0.145319|0.116465|0.301844|0.302970|0.500000| 497.643907 -2596.972094 955.035605 -71.709870 -1216.002451 717.964795 -498.037656 2.000791 400FFFFFFFFFFFE6 4182C5D417FFFFFB 411A1E5EBD37A6EE 4076C00000000000 C000000000000000 40BA480000000000