| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1/C=C/2\C(=O)c3ccc(c(c3O2)O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O |
| Molar mass | 448.10056 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.17941 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.430163 |
| InChI | InChI=1/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6+/t14-,16+,18+,19-,21-/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1629.859819 |
| Input SMILES | OC[C@@H]1O[C@H](Oc2ccc3c(c2O)O/C(=C/c2ccc(c(c2)O)O)/C3=O)[C@H]([C@@H]([C@@H]1O)O)O |
| Number of orbitals | 520 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6+/t14-,16+,18+,19-,21-/m0/s1 |
| Total Energy | -1629.832175 |
| Entropy | 2.976019D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1629.831231 |
| Standard InChI Key | InChIKey=SYRURBPRFQUYQS-GSZJQDTNSA-N |
| Final Isomeric SMILES | OC[C@@H]1O[C@H](O[C]2[CH][CH][C]3[C](O\C(=C\[C]4[CH][CH][C](O)[C](O)[CH]4)C3=O)[C]2O)[C@@H](O)[C@H](O)[C@@H]1O |
| SMILES | OC[C@@H]1O[C@H](O[C]2[CH][CH][C]3[C]([C]2O)O/C(=C/[C]2[CH][CH][C]([C]([CH]2)O)O)/C3=O)[C@H]([C@@H]([C@@H]1O)O)O |
| Gibbs energy | -1629.919961 |
| Thermal correction to Energy | 0.457807 |
| Thermal correction to Enthalpy | 0.458751 |
| Thermal correction to Gibbs energy | 0.37002 |
