| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1/C=C/c2cc(cc3c2[C@H]([C@H](O3)c4ccc(c(c4)O)O)c5cc(cc(c5)O)O)O)O)O |
| Molar mass | 486.13147 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.8401 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.479125 |
| InChI | InChI=1/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H/b3-1+/t27-,28-/m1/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1671.496573 |
| Input SMILES | Oc1cc(/C=C/c2ccc(c(c2)O)O)c2c(c1)O[C@@H]([C@@H]2c1cc(O)cc(c1)O)c1ccc(c(c1)O)O |
| Number of orbitals | 584 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H/b3-1+/t27-,28-/m1/s1 |
| Total Energy | -1671.466615 |
| Entropy | 3.194198D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1671.465671 |
| Standard InChI Key | InChIKey=MTYSFTYBAMMIGE-KBAMXCNRSA-N |
| Final Isomeric SMILES | Oc1cc(O)cc(c1)[C@H]2[C@H](Oc3cc(O)cc(\C=C\c4ccc(O)c(O)c4)c23)c5ccc(O)c(O)c5 |
| SMILES | Oc1cc(/C=C/c2ccc(c(c2)O)O)c2c(c1)O[C@@H]([C@@H]2c1cc(O)cc(c1)O)c1ccc(c(c1)O)O |
| Gibbs energy | -1671.560906 |
| Thermal correction to Energy | 0.509083 |
| Thermal correction to Enthalpy | 0.510027 |
| Thermal correction to Gibbs energy | 0.414793 |
