| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1c2c(cc3c(cc(cc3[o+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Molar mass | 449.10839 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.16036 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.443662 |
| InChI | InChI=1/C21H21O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-29H,7H2/t16-,17-,18+,19-,21-/m1/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1630.247014 |
| Input SMILES | OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O |
| Number of orbitals | 522 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C21H21O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-29H,7H2/t16-,17-,18+,19-,21-/m1/s1 |
| Total Energy | -1630.219723 |
| Entropy | 2.900017D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1630.218779 |
| Standard InChI Key | InChIKey=NXZNDBIGZLNLAD-GQUPQBGVSA-N |
| Final Isomeric SMILES | OC[C@H]1O[C@@H](O[C]2[CH][C]3[C](O)[CH][C](O)[CH][C]3O[C]2[C]4[CH][CH][C](O)[C](O)[CH]4)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | OC[C@H]1O[C@@H](O[C]2[CH][C]3[C]([CH][C]([CH][C]3O[C]2[C]2[CH][CH][C]([C]([CH]2)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O |
| Gibbs energy | -1630.305243 |
| Thermal correction to Energy | 0.470954 |
| Thermal correction to Enthalpy | 0.471898 |
| Thermal correction to Gibbs energy | 0.385433 |
