| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[S@](=O)c1cnc(nc1c2ccc(cc2)C(F)(F)F)c3ccc(nc3)C(F)(F)F |
| Molar mass | 431.0527 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.5348 |
| Number of basis functions | 461 |
| Zero Point Vibrational Energy | 0.290885 |
| InChI | InChI=1/C18H11F6N3OS/c1-29(28)13-9-26-16(11-4-7-14(25-8-11)18(22,23)24)27-15(13)10-2-5-12(6-3-10)17(19,20)21/h2-9H,1H3/t29-/m0/s1 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1920.086024 |
| Input SMILES | C[S@](=O)c1cnc(nc1c1ccc(cc1)C(F)(F)F)c1ccc(nc1)C(F)(F)F |
| Number of orbitals | 461 |
| Number of virtual orbitals | 352 |
| Standard InChI | InChI=1S/C18H11F6N3OS/c1-29(28)13-9-26-16(11-4-7-14(25-8-11)18(22,23)24)27-15(13)10-2-5-12(6-3-10)17(19,20)21/h2-9H,1H3/t29-/m0/s1 |
| Total Energy | -1920.062737 |
| Entropy | 2.775482D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1920.061793 |
| Standard InChI Key | InChIKey=BQAASGZAVGPETJ-LJAQVGFWSA-N |
| Final Isomeric SMILES | C[S@]([O])[C]1[CH][N][C]([N][C]1[C]2[CH][CH][C]([CH][CH]2)C(F)(F)F)[C]3[CH][CH][C]([N][CH]3)C(F)(F)F |
| SMILES | C[S@]([O])[C]1[CH][N][C]([N][C]1[C]1[CH][CH][C]([CH][CH]1)C(F)(F)F)[C]1[CH][CH][C]([N][CH]1)C(F)(F)F |
| Gibbs energy | -1920.144544 |
| Thermal correction to Energy | 0.314172 |
| Thermal correction to Enthalpy | 0.315116 |
| Thermal correction to Gibbs energy | 0.232365 |
