| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c(cc(c2O)Sc3[nH]c4ccccc4n3)NS(=O)(=O)c5ccc(cc5)F |
| Molar mass | 465.06171 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.25779 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.379033 |
| InChI | InChI=1/C23H16FN3O3S2/c24-14-9-11-15(12-10-14)32(29,30)27-20-13-21(22(28)17-6-2-1-5-16(17)20)31-23-25-18-7-3-4-8-19(18)26-23/h1-13,27-28H,(H,25,26)/f/h25H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -2162.248471 |
| Input SMILES | Fc1ccc(cc1)S(=O)(=O)Nc1cc(Sc2nc3c([nH]2)cccc3)c(c2c1cccc2)O |
| Number of orbitals | 520 |
| Number of virtual orbitals | 400 |
| Standard InChI | InChI=1S/C23H16FN3O3S2/c24-14-9-11-15(12-10-14)32(29,30)27-20-13-21(22(28)17-6-2-1-5-16(17)20)31-23-25-18-7-3-4-8-19(18)26-23/h1-13,27-28H,(H,25,26) |
| Total Energy | -2162.224238 |
| Entropy | 2.798524D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2162.223294 |
| Standard InChI Key | InChIKey=DBUCBWNFYMOBJA-UHFFFAOYSA-N |
| Final Isomeric SMILES | O[C]1[C]2[CH][CH][CH][CH][C]2C(=C[C]1S[C]3[N][C]4[CH][CH][CH][CH][C]4N3)N[S](=O)(=O)[C]5[CH][CH][C](F)[CH][CH]5 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1=[CH][C]([C]([C]2[C]1[CH][CH][CH][CH]2)O)S[C]1[N][C]2[C]([CH][CH][CH][CH]2)[NH]1 |
| Gibbs energy | -2162.306732 |
| Thermal correction to Energy | 0.403266 |
| Thermal correction to Enthalpy | 0.40421 |
| Thermal correction to Gibbs energy | 0.320772 |
