| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)N2C(=O)/C(=C\c3ccc(o3)c4ccc(cc4C)C(=O)[O-])/C(=NC2=O)[O-] |
| Molar mass | 428.10084 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.13098 |
| Number of basis functions | 512 |
| Zero Point Vibrational Energy | 0.379167 |
| InChI | InChI=1/C24H16N2O6/c1-13-3-6-16(7-4-13)26-22(28)19(21(27)25-24(26)31)12-17-8-10-20(32-17)18-9-5-15(23(29)30)11-14(18)2/h3-12H,1-2H3 |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1475.905862 |
| Input SMILES | Cc1ccc(cc1)N1C(=O)N=C(/C(=C/c2ccc(o2)c2ccc(cc2C)C(=O)[O-])/C1=O)[O-] |
| Number of orbitals | 512 |
| Number of virtual orbitals | 400 |
| Standard InChI | InChI=1S/C24H16N2O6/c1-13-3-6-16(7-4-13)26-22(28)19(21(27)25-24(26)31)12-17-8-10-20(32-17)18-9-5-15(23(29)30)11-14(18)2/h3-12H,1-2H3 |
| Total Energy | -1475.880132 |
| Entropy | 3.001845D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1475.879188 |
| Standard InChI Key | InChIKey=KYIVWTMHLGBVON-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)N2C(=O)[N]C(=O)C(=C/c3oc(cc3)[C]4[CH][CH][C]([CH][C]4C)[C](=O)=O)/C2=O |
| SMILES | O=C1N([C](=O)[N][C](=O)/C/1=C/C1=[CH][CH]=C(O1)[C]1[CH][CH][C]([CH][C]1C)[C](=O)=O)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1475.968688 |
| Thermal correction to Energy | 0.404897 |
| Thermal correction to Enthalpy | 0.405841 |
| Thermal correction to Gibbs energy | 0.316342 |
