| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c(cc(c(c1O)O)O)[C@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O |
| Molar mass | 458.08491 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.9993 |
| Number of basis functions | 531 |
| Zero Point Vibrational Energy | 0.409102 |
| InChI | InChI=1/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1666.649737 |
| Input SMILES | Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O |
| Number of orbitals | 531 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1 |
| Total Energy | -1666.621605 |
| Entropy | 3.018145D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1666.620661 |
| Standard InChI Key | InChIKey=WMBWREPUVVBILR-NQIIRXRSSA-N |
| Final Isomeric SMILES | O[C]1[CH][C](O)[C]2C[C@@H](OC(=O)[C]3[CH][C](O)[C](O)[C](O)[CH]3)[C@@H](O[C]2[CH]1)[C]4[CH][C](O)[C](O)[C](O)[CH]4 |
| SMILES | O[C]1[CH][C]([C]2[C]([CH]1)O[C@H]([C@@H](C2)OC(=O)[C]1[CH][C]([C]([C]([CH]1)O)O)O)[C]1[CH][C]([C]([C]([CH]1)O)O)O)O |
| Gibbs energy | -1666.710647 |
| Thermal correction to Energy | 0.437235 |
| Thermal correction to Enthalpy | 0.438179 |
| Thermal correction to Gibbs energy | 0.348193 |
