| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)N([C@H]2CCS(=O)(=O)C2)C(=O)CSc3ncc(n3c4ccc(cc4)F)C(=O)[O-] |
| Molar mass | 488.07502 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50541 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.417292 |
| InChI | InChI=1/C22H19FN3O5S2/c23-15-6-8-17(9-7-15)26-19(21(28)29)12-24-22(26)32-13-20(27)25(16-4-2-1-3-5-16)18-10-11-33(30,31)14-18/h1-9,12,18H,10-11,13-14H2/t18-/m0/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2275.84648 |
| Input SMILES | Fc1ccc(cc1)n1c(SCC(=O)N([C@H]2CCS(=O)(=O)C2)c2ccccc2)ncc1C(=O)[O-] |
| Number of orbitals | 541 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C22H19FN3O5S2/c23-15-6-8-17(9-7-15)26-19(21(28)29)12-24-22(26)32-13-20(27)25(16-4-2-1-3-5-16)18-10-11-33(30,31)14-18/h1-9,12,18H,10-11,13-14H2/t18-/m0/s1 |
| Total Energy | -2275.819081 |
| Entropy | 3.113835D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2275.818137 |
| Standard InChI Key | InChIKey=VQVCGANYPSETEQ-SFHVURJKSA-N |
| Final Isomeric SMILES | [O]C(=O)C1=C[N][C](SCC(=O)N([C]2[CH][CH][CH][CH][CH]2)[C@H]3CC[S]([O])(=O)C3)N1[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | O=C(N([C]1[CH][CH][CH][CH][CH]1)[C@H]1CC[S@@](=O)([O])C1)CS[C]1[N][CH]=C([N]1[C]1[CH][CH][C]([CH][CH]1)F)[C]([O])=O |
| Gibbs energy | -2275.910976 |
| Thermal correction to Energy | 0.444691 |
| Thermal correction to Enthalpy | 0.445635 |
| Thermal correction to Gibbs energy | 0.352796 |
