| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1c2ccc(o2)/C=C(/c3nnc(s3)C(=O)Nc4ccc(cc4)F)\Cl)[N+](=O)[O-] |
| Molar mass | 470.02518 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.65424 |
| Number of basis functions | 512 |
| Zero Point Vibrational Energy | 0.326585 |
| InChI | InChI=1/C21H12ClFN4O4S/c22-17(11-16-9-10-18(31-16)12-1-7-15(8-2-12)27(29)30)20-25-26-21(32-20)19(28)24-14-5-3-13(23)4-6-14/h1-11H,(H,24,28)/f/h24H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -2275.405958 |
| Input SMILES | Fc1ccc(cc1)NC(=O)c1nnc(s1)/C(=C/c1ccc(o1)c1ccc(cc1)[N+](=O)[O-])/Cl |
| Number of orbitals | 512 |
| Number of virtual orbitals | 392 |
| Standard InChI | InChI=1S/C21H12ClFN4O4S/c22-17(11-16-9-10-18(31-16)12-1-7-15(8-2-12)27(29)30)20-25-26-21(32-20)19(28)24-14-5-3-13(23)4-6-14/h1-11H,(H,24,28) |
| Total Energy | -2275.38071 |
| Entropy | 3.005601D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2275.379766 |
| Standard InChI Key | InChIKey=IGFOVKNCBSGIMR-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C]([CH][CH]1)c2oc(cc2)C=C(Cl)[C]3[N][N][C](S3)C(=O)N[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C]1[N][N][C]([S]1)/C(=[CH][C]1=[CH][CH]=C(O1)[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])/Cl |
| Gibbs energy | -2275.469378 |
| Thermal correction to Energy | 0.351833 |
| Thermal correction to Enthalpy | 0.352777 |
| Thermal correction to Gibbs energy | 0.263165 |
