| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O |
| Molar mass | 464.09548 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.90105 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.437517 |
| InChI | InChI=1/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15+,17+,19+,21+/m0/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1704.742888 |
| Input SMILES | OC[C@@H]1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@@H]([C@@H]1O)O)O |
| Number of orbitals | 535 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15+,17+,19+,21+/m0/s1 |
| Total Energy | -1704.715228 |
| Entropy | 2.964213D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1704.714284 |
| Standard InChI Key | InChIKey=OIUBYZLTFSLSBY-NFUAGSSKSA-N |
| Final Isomeric SMILES | [O][C]1[C]2[C](O)[CH][C](O)[CH][C]2OC(=C1O)[C]3[CH][CH][C](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C](O)[CH]3 |
| SMILES | OC[C@@H]1O[C@@H](O[C]2[CH][CH][C]([CH][C]2O)C2=C(O)[C]([O])[C]3[C]([CH][C]([CH][C]3O)O)O2)[C@@H]([C@@H]([C@@H]1O)O)O |
| Gibbs energy | -1704.802662 |
| Thermal correction to Energy | 0.465178 |
| Thermal correction to Enthalpy | 0.466122 |
| Thermal correction to Gibbs energy | 0.377744 |
