| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)[O-])O)O)O |
| Molar mass | 445.07709 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.64391 |
| Number of basis functions | 514 |
| Zero Point Vibrational Energy | 0.394309 |
| InChI | InChI=1/C21H17O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H/t16-,17-,18+,19+,21+/m0/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1628.248125 |
| Input SMILES | [O-]C(=O)[C@@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O |
| Number of orbitals | 514 |
| Number of virtual orbitals | 398 |
| Standard InChI | InChI=1S/C21H17O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H/t16-,17-,18+,19+,21+/m0/s1 |
| Total Energy | -1628.222623 |
| Entropy | 2.807915D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1628.221679 |
| Standard InChI Key | InChIKey=KJUVGGVMFJHHDF-WXRGLTTHSA-N |
| Final Isomeric SMILES | [O][C]([O])[C@@H]1O[C@@H](O[C]2[CH][C]3OC(=C[C]([O])[C]3[C](O)[C]2O)[C]4[CH][CH][CH][CH][CH]4)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | O[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1O)O)[C]([O])[O])O[C]1[CH][C]2[C]([C]([C]1O)O)[C]([CH]=C(O2)[C]1[CH][CH][CH][CH][CH]1)[O] |
| Gibbs energy | -1628.305397 |
| Thermal correction to Energy | 0.419811 |
| Thermal correction to Enthalpy | 0.420756 |
| Thermal correction to Gibbs energy | 0.337038 |
