| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)Nc1ccc(cc1)[C@@H]2C(=C(C(=O)N2c3cc(cc(c3)C(=O)OC)C(=O)OC)[O-])C(=O)C4CC4 |
| Molar mass | 491.14544 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.49505 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.488662 |
| InChI | InChI=1/C26H23N2O8/c1-13(29)27-18-8-6-14(7-9-18)21-20(22(30)15-4-5-15)23(31)24(32)28(21)19-11-16(25(33)35-2)10-17(12-19)26(34)36-3/h6-12,15,21H,4-5H2,1-3H3,(H,27,29)/t21-/m1/s1/f/h27H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1705.356024 |
| Input SMILES | COC(=O)c1cc(cc(c1)C(=O)OC)N1[C@H](c2ccc(cc2)NC(=O)C)C(=C(C1=O)[O-])C(=O)C1CC1 |
| Number of orbitals | 586 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C26H23N2O8/c1-13(29)27-18-8-6-14(7-9-18)21-20(22(30)15-4-5-15)23(31)24(32)28(21)19-11-16(25(33)35-2)10-17(12-19)26(34)36-3/h6-12,15,21H,4-5H2,1-3H3,(H,27,29)/t21-/m1/s1 |
| Total Energy | -1705.32366 |
| Entropy | 3.478853D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1705.322716 |
| Standard InChI Key | InChIKey=WQBACRSWTUXQMF-OAQYLSRUSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[CH][C]([CH][C]([CH]1)C(=O)OC)N2[C@H]([C]3[CH][CH][C]([CH][CH]3)NC(C)=O)[C](C(=O)C4CC4)C(=O)C2=O |
| SMILES | COC(=O)[C]1[CH][C]([CH][C]([CH]1)C(=O)OC)N1[C@H]([C]2[CH][CH][C]([CH][CH]2)NC(=O)C)[C]([C](=O)C1=O)[C](=O)C1CC1 |
| Gibbs energy | -1705.426438 |
| Thermal correction to Energy | 0.521026 |
| Thermal correction to Enthalpy | 0.52197 |
| Thermal correction to Gibbs energy | 0.418248 |
