| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)Cc2c3cc(c(cc3ccn2)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)[O-])O)O)O)OC |
| Molar mass | 500.15567 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.53344 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.529231 |
| InChI | InChI=1/C25H26NO10/c1-32-16-5-4-12(9-17(16)33-2)8-15-14-11-18(34-3)19(10-13(14)6-7-26-15)35-25-22(29)20(27)21(28)23(36-25)24(30)31/h4-7,9-11,20-23,25,27-29H,8H2,1-3H3/t20-,21-,22+,23+,25+/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1764.365598 |
| Input SMILES | COc1cc2c(nccc2cc1O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)Cc1ccc(c(c1)OC)OC |
| Number of orbitals | 592 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C25H26NO10/c1-32-16-5-4-12(9-17(16)33-2)8-15-14-11-18(34-3)19(10-13(14)6-7-26-15)35-25-22(29)20(27)21(28)23(36-25)24(30)31/h4-7,9-11,20-23,25,27-29H,8H2,1-3H3/t20-,21-,22+,23+,25+/m0/s1 |
| Total Energy | -1764.334333 |
| Entropy | 3.310951D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1764.333389 |
| Standard InChI Key | InChIKey=KEJVXRITVNYSLP-PPWDSJTCSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)C[C]2[N][CH][CH][C]3C=C(O[C@@H]4O[C@@H]([C]([O])[O])[C@@H](O)[C@H](O)[C@H]4O)[C]([CH][C]23)OC |
| SMILES | CO[C]1[CH][C]2[C]([N][CH][CH][C]2[CH]=[C]1O[C@@H]1O[C@@H]([C]([O])[O])[C@H]([C@@H]([C@H]1O)O)O)C[C]1[CH][CH][C]([C]([CH]1)OC)OC |
| Gibbs energy | -1764.432105 |
| Thermal correction to Energy | 0.560495 |
| Thermal correction to Enthalpy | 0.561439 |
| Thermal correction to Gibbs energy | 0.462724 |
