| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1O)O)c2c(c(c-3c(cc(=O)cc3o2)O)O)O |
| Molar mass | 312.1209 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.5291 |
| Number of basis functions | 370 |
| Zero Point Vibrational Energy | 0.373648 |
| InChI | InChI=1/C15H20O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h6,8-11,16,18-21H,1-5H2/t6-,8-,9+,10+,11+/m0/s1 |
| Number of occupied orbitals | 83 |
| Energy at 0K | -1103.265423 |
| Input SMILES | Oc1ccc(c(c1)O)c1oc2-c(c(c1O)O)c(cc(=O)c2)O |
| Number of orbitals | 370 |
| Number of virtual orbitals | 287 |
| Standard InChI | InChI=1S/C15H20O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h6,8-11,16,18-21H,1-5H2/t6-,8-,9+,10+,11+/m0/s1 |
| Total Energy | -1103.245844 |
| Entropy | 2.313701D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1103.244899 |
| Standard InChI Key | InChIKey=YDJHSKRWKDRHRM-RTCAKPBESA-N |
| Final Isomeric SMILES | O[C@H]1CC[C@@H]([C@H](O)C1)C2=C(O)C(=C3[C@H](O)CC(=O)C[C@H]3O2)O |
| SMILES | O[C@H]1CC[C@@H]([C@@H](C1)O)C1=C(O)C(=C2[C@H](O1)CC(=O)C[C@H]2O)O |
| Gibbs energy | -1103.313882 |
| Thermal correction to Energy | 0.393227 |
| Thermal correction to Enthalpy | 0.394171 |
| Thermal correction to Gibbs energy | 0.325189 |
