| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C[C@H]([C@H]([C@H](/C=C/Cc1cc2c(c(cc(c2Cl)O)O)c(=O)o1)O)SC[C@H](C(=O)[O-])O)O)O |
| Molar mass | 503.07787 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.85317 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.474948 |
| InChI | InChI=1/C21H24ClO10S/c1-9(23)5-15(27)19(33-8-16(28)20(29)30)12(24)4-2-3-10-6-11-17(21(31)32-10)13(25)7-14(26)18(11)22/h2,4,6-7,9,12,15-16,19,23-28H,3,5,8H2,1H3/b4-2+/t9-,12+,15-,16-,19+/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2414.376187 |
| Input SMILES | C[C@H](C[C@H]([C@H]([C@H](/C=C/Cc1oc(=O)c2c(c1)c(Cl)c(cc2O)O)O)SC[C@H](C(=O)[O-])O)O)O |
| Number of orbitals | 551 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C21H24ClO10S/c1-9(23)5-15(27)19(33-8-16(28)20(29)30)12(24)4-2-3-10-6-11-17(21(31)32-10)13(25)7-14(26)18(11)22/h2,4,6-7,9,12,15-16,19,23-28H,3,5,8H2,1H3/b4-2+/t9-,12+,15-,16-,19+/m1/s1 |
| Total Energy | -2414.345044 |
| Entropy | 3.273788D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2414.3441 |
| Standard InChI Key | InChIKey=RPUGJRCXPCKLEO-MFSNGBKWSA-N |
| Final Isomeric SMILES | C[C@@H](O)C[C@@H](O)[C@@H](SC[C@@H](O)C([O])=O)[C@@H](O)\C=C\CC1=C[C]2[C](Cl)[C](O)[CH][C](O)[C]2C(=O)O1 |
| SMILES | C[C@H](C[C@H]([C@H]([C@H](/C=C/CC1=C[C]2[C]([C]([CH][C]([C]2Cl)O)O)C(=O)O1)O)SC[C@H]([C]([O])=O)O)O)O |
| Gibbs energy | -2414.441708 |
| Thermal correction to Energy | 0.506091 |
| Thermal correction to Enthalpy | 0.507035 |
| Thermal correction to Gibbs energy | 0.409427 |
