| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(oc1)c2cc(c3c(c(sc3n2)C(=O)c4ccc(cc4)F)N)C(F)(F)F |
| Molar mass | 406.03991 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.02377 |
| Number of basis functions | 444 |
| Zero Point Vibrational Energy | 0.27846 |
| InChI | InChI=1/C19H10F4N2O2S/c20-10-5-3-9(4-6-10)16(26)17-15(24)14-11(19(21,22)23)8-12(25-18(14)28-17)13-2-1-7-27-13/h1-8H,24H2 |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1778.92969 |
| Input SMILES | Fc1ccc(cc1)C(=O)c1sc2c(c1N)c(cc(n2)c1ccco1)C(F)(F)F |
| Number of orbitals | 444 |
| Number of virtual orbitals | 341 |
| Standard InChI | InChI=1S/C19H10F4N2O2S/c20-10-5-3-9(4-6-10)16(26)17-15(24)14-11(19(21,22)23)8-12(25-18(14)28-17)13-2-1-7-27-13/h1-8H,24H2 |
| Total Energy | -1778.908483 |
| Entropy | 2.508268D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1778.907539 |
| Standard InChI Key | InChIKey=WFTMLXVFPODKAG-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[C](S[C]2[N][C]([CH][C]([C]12)C(F)(F)F)c3occc3)C(=O)[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)C(=O)[C]1[C]([NH2])[C]2[C]([N][C]([CH][C]2C(F)(F)F)C2=[CH][CH]=CO2)S1 |
| Gibbs energy | -1778.982323 |
| Thermal correction to Energy | 0.299667 |
| Thermal correction to Enthalpy | 0.300611 |
| Thermal correction to Gibbs energy | 0.225827 |
