| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccc(cc1)/N=C\2/C(=C(/C(=C/c3cc(n(c3C)c4ccc(cc4)Cl)C)/S2)[O-])C(=O)OCC |
| Molar mass | 521.13018 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.69125 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.518237 |
| InChI | InChI=1/C28H26ClN2O4S/c1-5-34-23-13-9-21(10-14-23)30-27-25(28(33)35-6-2)26(32)24(36-27)16-19-15-17(3)31(18(19)4)22-11-7-20(29)8-12-22/h7-16H,5-6H2,1-4H3/b24-16- |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2340.298519 |
| Input SMILES | CCOC(=O)C1=C([O-])/C(=C/c2cc(n(c2C)c2ccc(cc2)Cl)C)/S/C/1=N\c1ccc(cc1)OCC |
| Number of orbitals | 600 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C28H26ClN2O4S/c1-5-34-23-13-9-21(10-14-23)30-27-25(28(33)35-6-2)26(32)24(36-27)16-19-15-17(3)31(18(19)4)22-11-7-20(29)8-12-22/h7-16H,5-6H2,1-4H3/b24-16- |
| Total Energy | -2340.265056 |
| Entropy | 3.662787D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2340.264112 |
| Standard InChI Key | InChIKey=OJUISVBUGBJYJM-JLPGSUDCSA-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](Cl)[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)Cl)C)/[C]1=O)=O |
| Gibbs energy | -2340.373318 |
| Thermal correction to Energy | 0.5517 |
| Thermal correction to Enthalpy | 0.552644 |
| Thermal correction to Gibbs energy | 0.443438 |
