| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1)N2C(=O)CS(=O)(=O)[C@]23c4ccccc4N(C3=O)Cc5ccccc5F)C |
| Molar mass | 464.12061 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.20501 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.446998 |
| InChI | InChI=1/C25H21FN2O4S/c1-16-11-17(2)13-19(12-16)28-23(29)15-33(31,32)25(28)20-8-4-6-10-22(20)27(24(25)30)14-18-7-3-5-9-21(18)26/h3-13H,14-15H2,1-2H3/t25-/m0/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1863.759318 |
| Input SMILES | Cc1cc(C)cc(c1)N1C(=O)CS(=O)(=O)[C@@]21c1ccccc1N(C2=O)Cc1ccccc1F |
| Number of orbitals | 541 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C25H21FN2O4S/c1-16-11-17(2)13-19(12-16)28-23(29)15-33(31,32)25(28)20-8-4-6-10-22(20)27(24(25)30)14-18-7-3-5-9-21(18)26/h3-13H,14-15H2,1-2H3/t25-/m0/s1 |
| Total Energy | -1863.732328 |
| Entropy | 3.004427D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1863.731384 |
| Standard InChI Key | InChIKey=HYGKIELCACFUHW-VWLOTQADSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[CH][C]([CH]1)N2C(=O)C[S](=O)(=O)[C@]23[C]4[CH][CH][CH][CH][C]4N(C[C]5[CH][CH][CH][CH][C]5F)C3=O |
| SMILES | C[C]1[CH][C]([CH][C]([CH]1)N1C(=O)CS(=O)(=O)[C@]21C(=O)N([C]1[C]2[CH][CH][CH][CH]1)C[C]1[CH][CH][CH][CH][C]1F)C |
| Gibbs energy | -1863.820961 |
| Thermal correction to Energy | 0.473989 |
| Thermal correction to Enthalpy | 0.474933 |
| Thermal correction to Gibbs energy | 0.385356 |
