| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1NC(=O)c2ccc(cc2Cl)Cl)/N=C/c3cc(ccc3[O-])[N+](=O)[O-] |
| Molar mass | 428.02049 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.77913 |
| Number of basis functions | 467 |
| Zero Point Vibrational Energy | 0.308129 |
| InChI | InChI=1/C20H12Cl2N3O4/c21-13-1-7-17(18(22)10-13)20(27)24-15-4-2-14(3-5-15)23-11-12-9-16(25(28)29)6-8-19(12)26/h1-11H,(H,24,27)/f/h24H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -2145.734804 |
| Input SMILES | Clc1ccc(c(c1)Cl)C(=O)Nc1ccc(cc1)/N=C/c1cc(ccc1[O-])[N+](=O)[O-] |
| Number of orbitals | 467 |
| Number of virtual orbitals | 357 |
| Standard InChI | InChI=1S/C20H12Cl2N3O4/c21-13-1-7-17(18(22)10-13)20(27)24-15-4-2-14(3-5-15)23-11-12-9-16(25(28)29)6-8-19(12)26/h1-11H,(H,24,27) |
| Total Energy | -2145.711501 |
| Entropy | 2.813953D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2145.710556 |
| Standard InChI Key | InChIKey=WXTBXJKCYBMDSF-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][C](C=N[C]2[CH][CH][C]([CH][CH]2)NC(=O)[C]3[CH][CH][C](Cl)[CH][C]3Cl)C(=O)C=C1 |
| SMILES | Cl[C]1[CH][CH][C]([C]([CH]1)Cl)C(=O)N[C]1[CH][CH][C]([CH][CH]1)/N=C/[C]1[CH][C]([CH]=[CH][C]1=O)[N]([O])[O] |
| Gibbs energy | -2145.794454 |
| Thermal correction to Energy | 0.331432 |
| Thermal correction to Enthalpy | 0.332377 |
| Thermal correction to Gibbs energy | 0.248479 |
