| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c2c(cc(c1Cl)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)oc(=O)c4c2CCCC4 |
| Molar mass | 412.0925 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.6012 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.419915 |
| InChI | InChI=1/C19H21ClO8/c20-11-5-10-8-3-1-2-4-9(8)18(25)26-12(10)6-13(11)27-19-17(24)16(23)15(22)14(7-21)28-19/h5-6,14-17,19,21-24H,1-4,7H2/t14-,15-,16+,17+,19+/m1/s1 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1789.670837 |
| Input SMILES | OC[C@H]1O[C@H](Oc2cc3oc(=O)c4c(c3cc2Cl)CCCC4)[C@H]([C@H]([C@@H]1O)O)O |
| Number of orbitals | 466 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C19H21ClO8/c20-11-5-10-8-3-1-2-4-9(8)18(25)26-12(10)6-13(11)27-19-17(24)16(23)15(22)14(7-21)28-19/h5-6,14-17,19,21-24H,1-4,7H2/t14-,15-,16+,17+,19+/m1/s1 |
| Total Energy | -1789.646619 |
| Entropy | 2.709442D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1789.645675 |
| Standard InChI Key | InChIKey=LSGJJYGZIDASIJ-GJGATLCTSA-N |
| Final Isomeric SMILES | OC[C@H]1O[C@H](O[C]2[CH][C]3OC(=O)C4=C(CCCC4)[C]3[CH][C]2Cl)[C@@H](O)[C@@H](O)[C@@H]1O |
| SMILES | OC[C@H]1O[C@H](O[C]2[CH][C]3[C]([CH][C]2Cl)C2=C(C(=O)O3)CCCC2)[C@H]([C@H]([C@@H]1O)O)O |
| Gibbs energy | -1789.726457 |
| Thermal correction to Energy | 0.444134 |
| Thermal correction to Enthalpy | 0.445078 |
| Thermal correction to Gibbs energy | 0.364295 |
