| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCOc1ccc(cc1)/C=C/c2nc3ccccc3c(=O)n2c4ccc(cc4)C(=O)[O-] |
| Molar mass | 423.13448 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.42568 |
| Number of basis functions | 518 |
| Zero Point Vibrational Energy | 0.421042 |
| InChI | InChI=1/C26H19N2O4/c1-2-17-32-21-14-7-18(8-15-21)9-16-24-27-23-6-4-3-5-22(23)25(29)28(24)20-12-10-19(11-13-20)26(30)31/h2-16H,1,17H2/b16-9+ |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1403.613346 |
| Input SMILES | C=CCOc1ccc(cc1)/C=C/c1nc2ccccc2c(=O)n1c1ccc(cc1)C(=O)[O-] |
| Number of orbitals | 518 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C26H19N2O4/c1-2-17-32-21-14-7-18(8-15-21)9-16-24-27-23-6-4-3-5-22(23)25(29)28(24)20-12-10-19(11-13-20)26(30)31/h2-16H,1,17H2/b16-9+ |
| Total Energy | -1403.588041 |
| Entropy | 2.920745D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1403.587097 |
| Standard InChI Key | InChIKey=WUQDCSQHRHCJPS-CXUHLZMHSA-N |
| Final Isomeric SMILES | C=CCO[C]1[CH][CH][C]([CH][CH]1)\C=C\C2=N[C]3[CH][CH][CH][CH][C]3C(=O)N2[C]4[CH][CH][C]([CH][CH]4)[C](=O)=O |
| SMILES | C=CCO[C]1[CH][CH][C]([CH][CH]1)/C=C/C1=N[C]2[CH][CH][CH][CH][C]2C(=O)N1[C]1[CH][CH][C]([CH][CH]1)[C](=O)=O |
| Gibbs energy | -1403.674179 |
| Thermal correction to Energy | 0.446346 |
| Thermal correction to Enthalpy | 0.44729 |
| Thermal correction to Gibbs energy | 0.360208 |
