| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)[N-]S(=O)(=O)c2cc(cnc2)F)C#N |
| Molar mass | 276.0243 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.93044 |
| Number of basis functions | 303 |
| Zero Point Vibrational Energy | 0.187791 |
| InChI | InChI=1/C12H7FN3O2S/c13-10-5-12(8-15-7-10)19(17,18)16-11-3-1-2-9(4-11)6-14/h1-5,7-8H |
| Number of occupied orbitals | 71 |
| Energy at 0K | -1268.283926 |
| Input SMILES | N#Cc1cccc(c1)[N-]S(=O)(=O)c1cncc(c1)F |
| Number of orbitals | 303 |
| Number of virtual orbitals | 232 |
| Standard InChI | InChI=1S/C12H7FN3O2S/c13-10-5-12(8-15-7-10)19(17,18)16-11-3-1-2-9(4-11)6-14/h1-5,7-8H |
| Total Energy | -1268.269227 |
| Entropy | 2.072447D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1268.268283 |
| Standard InChI Key | InChIKey=UVCVUTWLUZENTP-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][S]([O])([N][C]1[CH][CH][CH][C]([CH]1)C#N)[C]2[CH][N][CH][C](F)[CH]2 |
| SMILES | N#C[C]1[CH][CH][CH][C]([CH]1)[N][S]([O])([O])[C]1[CH][N][CH][C]([CH]1)F |
| Gibbs energy | -1268.330073 |
| Thermal correction to Energy | 0.20249 |
| Thermal correction to Enthalpy | 0.203434 |
| Thermal correction to Gibbs energy | 0.141644 |
