| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(sc(n1)N2[C@@H](C(=C(C2=O)[O-])C(=O)c3ccc(cc3)F)c4ccc(cc4)C(C)(C)C)C |
| Molar mass | 463.14917 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.95657 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.479275 |
| InChI | InChI=1/C26H24FN2O3S/c1-14-15(2)33-25(28-14)29-21(16-6-10-18(11-7-16)26(3,4)5)20(23(31)24(29)32)22(30)17-8-12-19(27)13-9-17/h6-13,21H,1-5H3/t21-/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1828.557547 |
| Input SMILES | Fc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(cc1)C(C)(C)C)c1sc(c(n1)C)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C26H24FN2O3S/c1-14-15(2)33-25(28-14)29-21(16-6-10-18(11-7-16)26(3,4)5)20(23(31)24(29)32)22(30)17-8-12-19(27)13-9-17/h6-13,21H,1-5H3/t21-/m1/s1 |
| Total Energy | -1828.528453 |
| Entropy | 3.116351D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1828.527509 |
| Standard InChI Key | InChIKey=SUVYRQIWYAJHDX-OAQYLSRUSA-N |
| Final Isomeric SMILES | Cc1sc(nc1C)N2[C@H]([C]3[CH][CH][C]([CH][CH]3)C(C)(C)C)[C](C(=O)[C]4[CH][CH][C](F)[CH][CH]4)C(=O)C2=O |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C]([C]1[C](=O)C(=O)N([C@@H]1[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C)[C]1SC(=C(N=1)C)C)=O |
| Gibbs energy | -1828.620423 |
| Thermal correction to Energy | 0.508369 |
| Thermal correction to Enthalpy | 0.509313 |
| Thermal correction to Gibbs energy | 0.416399 |
