| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(OC(=C([C@@]12c3ccccc3N(C2=O)CC(=O)OC)C(=O)OC)N)c4ccccc4 |
| Molar mass | 492.15327 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.59249 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.504908 |
| InChI | InChI=1/C26H26N2O8/c1-4-35-24(31)19-21(15-10-6-5-7-11-15)36-22(27)20(23(30)34-3)26(19)16-12-8-9-13-17(16)28(25(26)32)14-18(29)33-2/h5-13,20,22H,4,14,27H2,1-3H3/t20-,22-,26-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1705.896834 |
| Input SMILES | CCOC(=O)C1=C(OC(=C([C@]21c1ccccc1N(C2=O)CC(=O)OC)C(=O)OC)N)c1ccccc1 |
| Number of orbitals | 588 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C26H26N2O8/c1-4-35-24(31)19-21(15-10-6-5-7-11-15)36-22(27)20(23(30)34-3)26(19)16-12-8-9-13-17(16)28(25(26)32)14-18(29)33-2/h5-13,20,22H,4,14,27H2,1-3H3/t20-,22-,26-/m1/s1 |
| Total Energy | -1705.865168 |
| Entropy | 3.326044D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1705.864224 |
| Standard InChI Key | InChIKey=REJAXDUEBAGSPV-RQNQAMLKSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(O[C@@H](N)[C@H](C(=O)OC)[C@]12C(=O)N(CC(=O)OC)c3ccccc23)c4ccccc4 |
| SMILES | CCOC(=O)C1=C(O[C@H]([C@@H]([C@@]21C(=O)N(c1c2cccc1)CC(=O)OC)C(=O)OC)N)c1ccccc1 |
| Gibbs energy | -1705.96339 |
| Thermal correction to Energy | 0.536574 |
| Thermal correction to Enthalpy | 0.537518 |
| Thermal correction to Gibbs energy | 0.438352 |
