| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(c(c1C(=O)O[C@H]2CC3=C(COC(=C3)/C=C/C(=O)[O-])C(=O)[C@@]2(C)O)OC)O)O |
| Molar mass | 445.11347 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.30595 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.437812 |
| InChI | InChI=1/C22H21O10/c1-10-6-14(23)18(26)19(30-3)17(10)21(28)32-15-8-11-7-12(4-5-16(24)25)31-9-13(11)20(27)22(15,2)29/h4-7,15,23,26,29H,8-9H2,1-3H3/b5-4+/t15-,22-/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1593.517639 |
| Input SMILES | COc1c(C(=O)O[C@H]2CC3=C(C(=O)[C@@]2(C)O)COC(=C3)/C=C/C(=O)[O-])c(C)cc(c1O)O |
| Number of orbitals | 522 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C22H21O10/c1-10-6-14(23)18(26)19(30-3)17(10)21(28)32-15-8-11-7-12(4-5-16(24)25)31-9-13(11)20(27)22(15,2)29/h4-7,15,23,26,29H,8-9H2,1-3H3/b5-4+/t15-,22-/m0/s1 |
| Total Energy | -1593.48864 |
| Entropy | 3.095589D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1593.487696 |
| Standard InChI Key | InChIKey=SRCXUCCIIQYFHH-AFRPKSQESA-N |
| Final Isomeric SMILES | CO[C]1[C](O)[C](O)[CH][C](C)[C]1C(=O)O[C@H]2CC3=C(CO[C]([CH]3)\C=C\C([O])=O)C(=O)[C@@]2(C)O |
| SMILES | CO[C]1[C]([C]([CH][C]([C]1O)O)C)C(=O)O[C@H]1C[C]2[CH][C](/C=C/[C]([O])=O)OC[C]=2[C](=O)[C@@]1(C)O |
| Gibbs energy | -1593.579991 |
| Thermal correction to Energy | 0.466811 |
| Thermal correction to Enthalpy | 0.467755 |
| Thermal correction to Gibbs energy | 0.37546 |
