| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)Oc2c(=O)c3c(cc(cc3oc2c4ccc(c(c4)O)O)O)O)O)O)O |
| Molar mass | 506.10604 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14759 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.478713 |
| InChI | InChI=1/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20+,23+/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1856.506908 |
| Input SMILES | CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O |
| Number of orbitals | 584 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C23H22O13/c1-8(24)33-7-15-17(29)19(31)20(32)23(35-15)36-22-18(30)16-13(28)5-10(25)6-14(16)34-21(22)9-2-3-11(26)12(27)4-9/h2-6,15,17,19-20,23,25-29,31-32H,7H2,1H3/t15-,17-,19+,20+,23+/m1/s1 |
| Total Energy | -1856.476561 |
| Entropy | 3.127822D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1856.475617 |
| Standard InChI Key | InChIKey=IGLUNMMNDNWZOA-YAXXWDSTSA-N |
| Final Isomeric SMILES | CC(=O)OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O |
| Gibbs energy | -1856.568873 |
| Thermal correction to Energy | 0.50906 |
| Thermal correction to Enthalpy | 0.510004 |
| Thermal correction to Gibbs energy | 0.416748 |
