| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2c(c(c1)O)C(=O)c3c(cccc3O[C@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)COC(=O)CC(=O)[O-])O)O)O)C2=O |
| Molar mass | 501.1033 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.06812 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.466979 |
| InChI | InChI=1/C24H21O12/c1-9-5-11-17(12(25)6-9)21(31)18-10(19(11)29)3-2-4-13(18)35-24-23(33)22(32)20(30)14(36-24)8-34-16(28)7-15(26)27/h2-6,14,20,22-25,30,32-33H,7-8H2,1H3/t14-,20+,22+,23+,24+/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1819.036202 |
| Input SMILES | [O-]C(=O)CC(=O)OC[C@@H]1O[C@@H](Oc2cccc3c2C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@@H]([C@@H]1O)O)O |
| Number of orbitals | 582 |
| Number of virtual orbitals | 451 |
| Standard InChI | InChI=1S/C24H21O12/c1-9-5-11-17(12(25)6-9)21(31)18-10(19(11)29)3-2-4-13(18)35-24-23(33)22(32)20(30)14(36-24)8-34-16(28)7-15(26)27/h2-6,14,20,22-25,30,32-33H,7-8H2,1H3/t14-,20+,22+,23+,24+/m0/s1 |
| Total Energy | -1819.006348 |
| Entropy | 3.162972D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1819.005404 |
| Standard InChI Key | InChIKey=WIKACFLCNPBYJB-LRDJEQBXSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](O)[C]2[C]([O])[C]3[C]([CH][CH][CH][C]3C(=O)[C]2[CH]1)O[C@@H]4O[C@@H](COC(=O)C[C]([O])[O])[C@@H](O)[C@@H](O)[C@H]4O |
| SMILES | [O][C]([O])CC(=O)OC[C@@H]1O[C@@H](O[C]2[CH][CH][CH][C]3[C]2[C]([O])[C]2[C]([CH][C]([CH][C]2O)C)C3=O)[C@@H]([C@@H]([C@@H]1O)O)O |
| Gibbs energy | -1819.099708 |
| Thermal correction to Energy | 0.496832 |
| Thermal correction to Enthalpy | 0.497776 |
| Thermal correction to Gibbs energy | 0.403472 |
