| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)/C=N/NC(=O)CNC(=O)c3ccccc3C |
| Molar mass | 487.21072 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.95385 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.566063 |
| InChI | InChI=1/C28H29N3O5/c1-3-4-17-35-23-15-11-22(12-16-23)28(34)36-24-13-9-21(10-14-24)18-30-31-26(32)19-29-27(33)25-8-6-5-7-20(25)2/h5-16,18H,3-4,17,19H2,1-2H3,(H,29,33)(H,31,32)/b30-18+/f/h29,31H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1614.321348 |
| Input SMILES | CCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)/C=N/NC(=O)CNC(=O)c1ccccc1C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C28H29N3O5/c1-3-4-17-35-23-15-11-22(12-16-23)28(34)36-24-13-9-21(10-14-24)18-30-31-26(32)19-29-27(33)25-8-6-5-7-20(25)2/h5-16,18H,3-4,17,19H2,1-2H3,(H,29,33)(H,31,32)/b30-18+ |
| Total Energy | -1614.288491 |
| Entropy | 3.605937D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1614.287547 |
| Standard InChI Key | InChIKey=QOJXRRHLJGHCTE-UXHLAJHPSA-N |
| Final Isomeric SMILES | CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)\C=N\NC(=O)CNC(=O)c3ccccc3C |
| SMILES | CCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)/C=N/NC(=O)CNC(=O)c1ccccc1C |
| Gibbs energy | -1614.395058 |
| Thermal correction to Energy | 0.59892 |
| Thermal correction to Enthalpy | 0.599864 |
| Thermal correction to Gibbs energy | 0.492353 |
