| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1ccc2cc(ccc2c1)OC)C(=O)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C(=O)OCc4ccccc4)O)O)O |
| Molar mass | 496.17333 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.2167 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.55646 |
| InChI | InChI=1/C27H28O9/c1-15(17-8-9-19-13-20(33-2)11-10-18(19)12-17)25(31)36-27-23(30)21(28)22(29)24(35-27)26(32)34-14-16-6-4-3-5-7-16/h3-13,15,21-24,27-30H,14H2,1-2H3/t15-,21-,22+,23+,24-,27-/m1/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1711.970509 |
| Input SMILES | COc1ccc2c(c1)ccc(c2)[C@H](C(=O)O[C@H]1O[C@@H](C(=O)OCc2ccccc2)[C@H]([C@H]([C@@H]1O)O)O)C |
| Number of orbitals | 596 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C27H28O9/c1-15(17-8-9-19-13-20(33-2)11-10-18(19)12-17)25(31)36-27-23(30)21(28)22(29)24(35-27)26(32)34-14-16-6-4-3-5-7-16/h3-13,15,21-24,27-30H,14H2,1-2H3/t15-,21-,22+,23+,24-,27-/m1/s1 |
| Total Energy | -1711.939343 |
| Entropy | 3.365387D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1711.938399 |
| Standard InChI Key | InChIKey=VPFSMXYLMDENIV-BSRUMJOOSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2C=C(C=C[C]2[CH]1)[C@@H](C)C(=O)O[C@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C(=O)OC[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)[CH]=[CH][C](=[CH]2)[C@H](C(=O)O[C@H]1O[C@@H](C(=O)OC[C]2[CH][CH][CH][CH][CH]2)[C@H]([C@H]([C@@H]1O)O)O)C |
| Gibbs energy | -1712.038738 |
| Thermal correction to Energy | 0.587625 |
| Thermal correction to Enthalpy | 0.588569 |
| Thermal correction to Gibbs energy | 0.488231 |
