| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(=O)n(c(n2)/C=C/c3ccc(cc3)OCC(=O)[O-])c4ccc(cc4)C(=O)[O-] |
| Molar mass | 440.10084 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.09506 |
| Number of basis functions | 527 |
| Zero Point Vibrational Energy | 0.38743 |
| InChI | InChI=1/C25H16N2O6/c28-23(29)15-33-19-12-5-16(6-13-19)7-14-22-26-21-4-2-1-3-20(21)24(30)27(22)18-10-8-17(9-11-18)25(31)32/h1-14H,15H2/b14-7+ |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1513.77178 |
| Input SMILES | [O-]C(=O)COc1ccc(cc1)/C=C/c1nc2ccccc2c(=O)n1c1ccc(cc1)C(=O)[O-] |
| Number of orbitals | 527 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C25H16N2O6/c28-23(29)15-33-19-12-5-16(6-13-19)7-14-22-26-21-4-2-1-3-20(21)24(30)27(22)18-10-8-17(9-11-18)25(31)32/h1-14H,15H2/b14-7+ |
| Total Energy | -1513.746227 |
| Entropy | 2.955325D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1513.745283 |
| Standard InChI Key | InChIKey=SDYYPBUMMKXPKF-VGOFMYFVSA-N |
| Final Isomeric SMILES | [O]C(=O)CO[C]1[CH][CH][C]([CH][CH]1)\C=C\[C]2[N][C]3[CH][CH][CH][CH][C]3C(=O)N2[C]4[CH][CH][C]([CH][CH]4)[C](=O)=O |
| SMILES | O=[C]([O])CO[C]1[CH][CH][C]([CH][CH]1)/C=C/[C]1[N][C]2[CH][CH][CH][CH][C]2C(=O)N1[C]1[CH][CH][C]([CH][CH]1)[C](=O)=O |
| Gibbs energy | -1513.833396 |
| Thermal correction to Energy | 0.412983 |
| Thermal correction to Enthalpy | 0.413927 |
| Thermal correction to Gibbs energy | 0.325814 |
