| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)/N=C\2/C(=C(/C(=C/c3cc(n(c3C)c4ccc(cc4)C)C)/S2)[O-])C(=O)OCC |
| Molar mass | 501.1848 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.01642 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.557572 |
| InChI | InChI=1/C29H29N2O4S/c1-6-34-24-14-10-22(11-15-24)30-28-26(29(33)35-7-2)27(32)25(36-28)17-21-16-19(4)31(20(21)5)23-12-8-18(3)9-13-23/h8-17H,6-7H2,1-5H3/b25-17- |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1920.395148 |
| Input SMILES | CCOC(=O)C1=C([O-])/C(=C/c2cc(n(c2C)c2ccc(cc2)C)C)/S/C/1=N\c1ccc(cc1)OCC |
| Number of orbitals | 602 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C29H29N2O4S/c1-6-34-24-14-10-22(11-15-24)30-28-26(29(33)35-7-2)27(32)25(36-28)17-21-16-19(4)31(20(21)5)23-12-8-18(3)9-13-23/h8-17H,6-7H2,1-5H3/b25-17- |
| Total Energy | -1920.361 |
| Entropy | 3.725273D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1920.360056 |
| Standard InChI Key | InChIKey=XJNOEBZGINTKOJ-UQQQWYQISA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][C]([CH][CH]1)N=C2S\C(=C/c3cc(C)n([C]4[CH][CH][C](C)[CH][CH]4)c3C)C(=O)[C]2C(=O)OCC |
| SMILES | CCO[C]([C]1[C](=N\[C]2[CH][CH][C]([CH][CH]2)OCC)\S/C(=C\[C]2[CH]=C(N(C=2C)[C]2[CH][CH][C]([CH][CH]2)C)C)/[C]1=O)=O |
| Gibbs energy | -1920.471125 |
| Thermal correction to Energy | 0.591719 |
| Thermal correction to Enthalpy | 0.592664 |
| Thermal correction to Gibbs energy | 0.481594 |
