| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@@H]2c3ccsc3CCN2C(=O)CN(CC=C)S(=O)(=O)c4ccc(cc4)F |
| Molar mass | 484.12906 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.56039 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.492907 |
| InChI | InChI=1/C25H25FN2O3S2/c1-3-14-27(33(30,31)21-10-8-20(26)9-11-21)17-24(29)28-15-12-23-22(13-16-32-23)25(28)19-6-4-18(2)5-7-19/h3-11,13,16,25H,1,12,14-15,17H2,2H3/t25-/m1/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2188.610303 |
| Input SMILES | C=CCN(S(=O)(=O)c1ccc(cc1)F)CC(=O)N1CCc2c([C@H]1c1ccc(cc1)C)ccs2 |
| Number of orbitals | 553 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C25H25FN2O3S2/c1-3-14-27(33(30,31)21-10-8-20(26)9-11-21)17-24(29)28-15-12-23-22(13-16-32-23)25(28)19-6-4-18(2)5-7-19/h3-11,13,16,25H,1,12,14-15,17H2,2H3/t25-/m1/s1 |
| Total Energy | -2188.581285 |
| Entropy | 3.250377D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2188.580341 |
| Standard InChI Key | InChIKey=ZNEQKKLQXWITSD-RUZDIDTESA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C@H]2N(CCc3sccc23)C(=O)CN(CC=C)[S](=O)(=O)[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | C=CCN(S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)F)CC(=O)N1CCC2=[C]([CH]=CS2)[C@H]1[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -2188.677251 |
| Thermal correction to Energy | 0.521925 |
| Thermal correction to Enthalpy | 0.522869 |
| Thermal correction to Gibbs energy | 0.425959 |
