| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)N[C@H]2C(=O)N(C(=O)S2)c3ccc(cc3)F |
| Molar mass | 316.06818 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.2861 |
| Number of basis functions | 360 |
| Zero Point Vibrational Energy | 0.282409 |
| InChI | InChI=1/C16H13FN2O2S/c1-10-2-6-12(7-3-10)18-14-15(20)19(16(21)22-14)13-8-4-11(17)5-9-13/h2-9,14,18H,1H3/t14-/m1/s1 |
| Number of occupied orbitals | 82 |
| Energy at 0K | -1368.779079 |
| Input SMILES | Cc1ccc(cc1)N[C@@H]1SC(=O)N(C1=O)c1ccc(cc1)F |
| Number of orbitals | 360 |
| Number of virtual orbitals | 278 |
| Standard InChI | InChI=1S/C16H13FN2O2S/c1-10-2-6-12(7-3-10)18-14-15(20)19(16(21)22-14)13-8-4-11(17)5-9-13/h2-9,14,18H,1H3/t14-/m1/s1 |
| Total Energy | -1368.760799 |
| Entropy | 2.357672D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1368.759855 |
| Standard InChI Key | InChIKey=KJFWVVFDNNZPHC-CQSZACIVSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)N[C@@H]2SC(=O)N([C]3[CH][CH][C](F)[CH][CH]3)C2=O |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)N[C@@H]1SC(=O)N(C1=O)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1368.830149 |
| Thermal correction to Energy | 0.300689 |
| Thermal correction to Enthalpy | 0.301633 |
| Thermal correction to Gibbs energy | 0.231339 |
