| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2c(c(c(c1OC)C/C=C(\C)/CCC(=O)OC)O[C@@H]3[C@H]([C@H]([C@@H]([C@@H](O3)C(=O)[O-])O)O)O)C(=O)OC2 |
| Molar mass | 509.1659 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.99494 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.560993 |
| InChI | InChI=1/C24H29O12/c1-10(6-8-14(25)32-3)5-7-12-19(33-4)11(2)13-9-34-23(31)15(13)20(12)35-24-18(28)16(26)17(27)21(36-24)22(29)30/h5,16-18,21,24,26-28H,6-9H2,1-4H3/b10-5+/t16-,17-,18-,21+,24-/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1823.540093 |
| Input SMILES | COC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1O[C@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@@H]1O)O)O)C(=O)OC2)/C |
| Number of orbitals | 598 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C24H29O12/c1-10(6-8-14(25)32-3)5-7-12-19(33-4)11(2)13-9-34-23(31)15(13)20(12)35-24-18(28)16(26)17(27)21(36-24)22(29)30/h5,16-18,21,24,26-28H,6-9H2,1-4H3/b10-5+/t16-,17-,18-,21+,24-/m0/s1 |
| Total Energy | -1823.505573 |
| Entropy | 3.576086D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1823.504628 |
| Standard InChI Key | InChIKey=LWPHWNZVWXXCNX-ZSJQTYDISA-N |
| Final Isomeric SMILES | CO[C]1[C](C)[C]2COC(=O)[C]2[C](O[C@H]3O[C@H]([C@@H](O)[C@H](O)[C@@H]3O)C([O])=O)[C]1C/C=C(C)/CCC(=O)OC |
| SMILES | COC(=O)CC/C(=C/C[C]1[C]([C]([C]2[C]([C]1O[C@H]1O[C@@H]([C]([O])=O)[C@H]([C@@H]([C@@H]1O)O)O)C(=O)OC2)C)OC)/C |
| Gibbs energy | -1823.611249 |
| Thermal correction to Energy | 0.595513 |
| Thermal correction to Enthalpy | 0.596457 |
| Thermal correction to Gibbs energy | 0.489836 |
