| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1OCc2ccc(o2)C(=O)OC)/C=N/Nc3ccc(cc3)C(=O)[O-] |
| Molar mass | 437.13488 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.40635 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.440661 |
| InChI | InChI=1/C23H21N2O7/c1-3-30-21-12-15(13-24-25-17-7-5-16(6-8-17)22(26)27)4-10-19(21)31-14-18-9-11-20(32-18)23(28)29-2/h4-13,25H,3,14H2,1-2H3/b24-13+ |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1515.657673 |
| Input SMILES | CCOc1cc(/C=N/Nc2ccc(cc2)C(=O)[O-])ccc1OCc1ccc(o1)C(=O)OC |
| Number of orbitals | 522 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C23H21N2O7/c1-3-30-21-12-15(13-24-25-17-7-5-16(6-8-17)22(26)27)4-10-19(21)31-14-18-9-11-20(32-18)23(28)29-2/h4-13,25H,3,14H2,1-2H3/b24-13+ |
| Total Energy | -1515.629294 |
| Entropy | 3.221835D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1515.62835 |
| Standard InChI Key | InChIKey=GXRHRQOOUKCTEW-ZMOGYAJESA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OCc2oc(cc2)C(=O)OC)\C=N\N[C]3[CH][CH][C]([CH][CH]3)[C](=O)=O |
| SMILES | CCO[C]1[CH][C]([CH][CH][C]1OCC1=[CH][CH]=C(O1)C(=O)OC)/C=N/N[C]1[CH][CH][C]([CH][CH]1)[C](=O)=O |
| Gibbs energy | -1515.724409 |
| Thermal correction to Energy | 0.46904 |
| Thermal correction to Enthalpy | 0.469985 |
| Thermal correction to Gibbs energy | 0.373926 |
