| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc2c1cc(c(=O)o2)C(=O)[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O |
| Molar mass | 380.03796 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50841 |
| Number of basis functions | 429 |
| Zero Point Vibrational Energy | 0.29974 |
| InChI | InChI=1/C16H12O11/c17-9-10(18)12(14(22)23)27-16(11(9)19)25-6-2-1-5-3-7(13(20)21)15(24)26-8(5)4-6/h1-4,9-12,16-19H/t9-,10-,11+,12-,16+/m0/s1 |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1436.098453 |
| Input SMILES | O[C@@H]1[C@@H](O)[C@H](Oc2ccc3c(c2)oc(=O)c(c3)C(=O)[O-])O[C@@H]([C@H]1O)C(=O)[O-] |
| Number of orbitals | 429 |
| Number of virtual orbitals | 330 |
| Standard InChI | InChI=1S/C16H12O11/c17-9-10(18)12(14(22)23)27-16(11(9)19)25-6-2-1-5-3-7(13(20)21)15(24)26-8(5)4-6/h1-4,9-12,16-19H/t9-,10-,11+,12-,16+/m0/s1 |
| Total Energy | -1436.077058 |
| Entropy | 2.542043D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1436.076114 |
| Standard InChI Key | InChIKey=NMXZOHNDISGJHH-DKQGBHPVSA-N |
| Final Isomeric SMILES | [O]C(=O)[C@H]1O[C@@H](O[C]2[CH][CH][C]3C=C(C([O])=O)C(=O)O[C]3[CH]2)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | O[C@@H]1[C@@H](O)[C@H](O[C]2[CH][CH][C]3[C]([CH]2)OC(=O)C(=C3)[C]([O])=O)O[C@@H]([C@H]1O)[C]([O])=O |
| Gibbs energy | -1436.151905 |
| Thermal correction to Energy | 0.321134 |
| Thermal correction to Enthalpy | 0.322079 |
| Thermal correction to Gibbs energy | 0.246288 |
