| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cccc1Cl)N2C(=O)/C(=C/c3cccn3c4cccc(c4)C(=O)[O-])/C(=NC2=O)[O-] |
| Molar mass | 447.0622 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.83303 |
| Number of basis functions | 512 |
| Zero Point Vibrational Energy | 0.353283 |
| InChI | InChI=1/C23H14ClN3O5/c1-13-18(24)8-3-9-19(13)27-21(29)17(20(28)25-23(27)32)12-16-7-4-10-26(16)15-6-2-5-14(11-15)22(30)31/h2-12H,1H3/b17-12+ |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1875.971714 |
| Input SMILES | O=C1N=C([O-])/C(=C\c2cccn2c2cccc(c2)C(=O)[O-])/C(=O)N1c1cccc(c1C)Cl |
| Number of orbitals | 512 |
| Number of virtual orbitals | 396 |
| Standard InChI | InChI=1S/C23H14ClN3O5/c1-13-18(24)8-3-9-19(13)27-21(29)17(20(28)25-23(27)32)12-16-7-4-10-26(16)15-6-2-5-14(11-15)22(30)31/h2-12H,1H3/b17-12+ |
| Total Energy | -1875.946741 |
| Entropy | 2.870065D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1875.945797 |
| Standard InChI Key | InChIKey=PCEISTGKFICXID-SFQUDFHCSA-N |
| Final Isomeric SMILES | C[C]1[C](Cl)[CH][CH][CH][C]1N2C(=O)[N]C(=O)C(=C\[C]3[CH][CH][CH]N3[C]4[CH][CH][CH][C]([CH]4)[C](=O)=O)/C2=O |
| SMILES | O=C1/C(=C/[C]2[CH][CH][CH][N@]2[C]2[CH][CH][CH][C]([CH]2)[C](=O)=O)/[C](=O)[N][C](=O)N1[C]1[CH][CH][CH][C]([C]1C)Cl |
| Gibbs energy | -1876.031368 |
| Thermal correction to Energy | 0.378255 |
| Thermal correction to Enthalpy | 0.3792 |
| Thermal correction to Gibbs energy | 0.293629 |
