| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CSc2nnc3n2cccc3 |
| Molar mass | 318.15143 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67467 |
| Number of basis functions | 378 |
| Zero Point Vibrational Energy | 0.397582 |
| InChI | InChI=1/C16H22N4OS/c1-11-6-5-7-13(12(11)2)17-15(21)10-22-16-19-18-14-8-3-4-9-20(14)16/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,17,21)/t11-,12+,13+/m0/s1/f/h17H |
| Number of occupied orbitals | 85 |
| Energy at 0K | -1308.470751 |
| Input SMILES | O=C(N[C@@H]1CCC[C@@H]([C@H]1C)C)CSc1nnc2n1cccc2 |
| Number of orbitals | 378 |
| Number of virtual orbitals | 293 |
| Standard InChI | InChI=1S/C16H22N4OS/c1-11-6-5-7-13(12(11)2)17-15(21)10-22-16-19-18-14-8-3-4-9-20(14)16/h3-4,8-9,11-13H,5-7,10H2,1-2H3,(H,17,21)/t11-,12+,13+/m0/s1 |
| Total Energy | -1308.450841 |
| Entropy | 2.475667D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1308.449897 |
| Standard InChI Key | InChIKey=JLOHXJVFQIFKPW-YNEHKIRRSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@@H](NC(=O)CS[C]2[N][N][C]3C=CC=CN23)[C@@H]1C |
| SMILES | O=C(N[C@@H]1CCC[C@@H]([C@H]1C)C)CS[C]1[N][N][C]2[CH]=[CH][CH]=CN12 |
| Gibbs energy | -1308.523709 |
| Thermal correction to Energy | 0.417493 |
| Thermal correction to Enthalpy | 0.418437 |
| Thermal correction to Gibbs energy | 0.344624 |
