| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O |
| Molar mass | 448.10056 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.42922 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.432783 |
| InChI | InChI=1/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18+,19+,20-,21+/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1629.906752 |
| Input SMILES | OC[C@@H]1O[C@@H](Oc2ccc(cc2O)c2cc(=O)c3c(o2)cc(cc3O)O)[C@H]([C@@H]([C@@H]1O)O)O |
| Number of orbitals | 520 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18+,19+,20-,21+/m0/s1 |
| Total Energy | -1629.880354 |
| Entropy | 2.872413D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1629.87941 |
| Standard InChI Key | InChIKey=UHNXUSWGOJMEFO-KTIPNOMGSA-N |
| Final Isomeric SMILES | OC[C@@H]1O[C@@H](O[C]2[CH][CH][C]([CH][C]2O)C3=CC(=O)[C]4[C](O)[CH][C](O)[CH][C]4O3)[C@@H](O)[C@H](O)[C@@H]1O |
| SMILES | OC[C@@H]1O[C@@H](O[C]2[CH][CH][C]([CH][C]2O)C2=CC(=O)[C]3[C]([CH][C]([CH][C]3O)O)O2)[C@H]([C@@H]([C@@H]1O)O)O |
| Gibbs energy | -1629.965051 |
| Thermal correction to Energy | 0.45918 |
| Thermal correction to Enthalpy | 0.460124 |
| Thermal correction to Gibbs energy | 0.374484 |
