| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)Oc2c(=O)c3c(cc(cc3oc2c4cc(c(c(c4)O)O)O)O)O)O)O)O |
| Molar mass | 464.09548 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.06432 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.435014 |
| InChI | InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18-,21+/m0/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1704.759639 |
| Input SMILES | Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)c1cc(O)c(c(c1)O)O |
| Number of orbitals | 535 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18-,21+/m0/s1 |
| Total Energy | -1704.731574 |
| Entropy | 2.952809D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1704.73063 |
| Standard InChI Key | InChIKey=DCYOADKBABEMIQ-OZMCNHSESA-N |
| Final Isomeric SMILES | C[C@@H]1O[C@H](OC2=C(O[C]3[CH][C](O)[CH][C](O)[C]3[C]2[O])[C]4[CH][C](O)[C](O)[C](O)[CH]4)[C@@H](O)[C@H](O)[C@H]1O |
| SMILES | O[C]1[CH][C]([C]2[C]([CH]1)OC(=C([C]2[O])O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)[C]1[CH][C]([C]([C]([CH]1)O)O)O)O |
| Gibbs energy | -1704.818668 |
| Thermal correction to Energy | 0.463079 |
| Thermal correction to Enthalpy | 0.464023 |
| Thermal correction to Gibbs energy | 0.375985 |
