| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cc2c(cc1OC[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O)oc(c(c2=O)c4ccc5c(c4)OCO5)C |
| Molar mass | 500.16825 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74106 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.5566 |
| InChI | InChI=1/C26H28O10/c1-3-13-6-15-18(8-17(13)32-10-21-25(30)26(31)24(29)20(9-27)36-21)35-12(2)22(23(15)28)14-4-5-16-19(7-14)34-11-33-16/h4-8,20-21,24-27,29-31H,3,9-11H2,1-2H3/t20-,21-,24+,25-,26+/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1748.888177 |
| Input SMILES | OC[C@@H]1O[C@@H](COc2cc3oc(C)c(c(=O)c3cc2CC)c2ccc3c(c2)OCO3)[C@@H]([C@@H]([C@@H]1O)O)O |
| Number of orbitals | 596 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C26H28O10/c1-3-13-6-15-18(8-17(13)32-10-21-25(30)26(31)24(29)20(9-27)36-21)35-12(2)22(23(15)28)14-4-5-16-19(7-14)34-11-33-16/h4-8,20-21,24-27,29-31H,3,9-11H2,1-2H3/t20-,21-,24+,25-,26+/m0/s1 |
| Total Energy | -1748.856963 |
| Entropy | 3.269596D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1748.856019 |
| Standard InChI Key | InChIKey=MWGRIADLQFQIMZ-QFMIYWLSSA-N |
| Final Isomeric SMILES | CCc1cc2C(=O)C(=C(C)Oc2cc1OC[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c4ccc5OCOc5c4 |
| SMILES | OC[C@@H]1O[C@@H](COc2cc3oc(C)c(c(=O)c3cc2CC)c2ccc3c(c2)OCO3)[C@@H]([C@@H]([C@@H]1O)O)O |
| Gibbs energy | -1748.953502 |
| Thermal correction to Energy | 0.587814 |
| Thermal correction to Enthalpy | 0.588758 |
| Thermal correction to Gibbs energy | 0.491275 |
