| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@](C)(C#N)NC(=O)CSc1nc2cc(ccc2c(=O)n1c3ccc(cc3)F)C(=O)[O-] |
| Molar mass | 467.11893 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.61834 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.429235 |
| InChI | InChI=1/C23H20FN4O4S/c1-13(2)23(3,12-25)27-19(29)11-33-22-26-18-10-14(21(31)32)4-9-17(18)20(30)28(22)16-7-5-15(24)6-8-16/h4-10,13H,11H2,1-3H3,(H,27,29)/t23-/m0/s1/f/h27H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1896.476223 |
| Input SMILES | N#C[C@@](C(C)C)(NC(=O)CSc1nc2cc(ccc2c(=O)n1c1ccc(cc1)F)C(=O)[O-])C |
| Number of orbitals | 539 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C23H20FN4O4S/c1-13(2)23(3,12-25)27-19(29)11-33-22-26-18-10-14(21(31)32)4-9-17(18)20(30)28(22)16-7-5-15(24)6-8-16/h4-10,13H,11H2,1-3H3,(H,27,29)/t23-/m0/s1 |
| Total Energy | -1896.447002 |
| Entropy | 3.186483D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1896.446058 |
| Standard InChI Key | InChIKey=WGNLHNNSMDCENH-QHCPKHFHSA-N |
| Final Isomeric SMILES | CC(C)[C@@](C)(NC(=O)CSC1=N[C]2[CH][C]([CH][CH][C]2C(=O)N1[C]3[CH][CH][C](F)[CH][CH]3)[C](=O)=O)C#N |
| SMILES | N#C[C@@](C(C)C)(NC(=O)CSC1=N[C]2[CH][C]([CH][CH][C]2C(=O)N1[C]1[CH][CH][C]([CH][CH]1)F)[C](=O)=O)C |
| Gibbs energy | -1896.541063 |
| Thermal correction to Energy | 0.458456 |
| Thermal correction to Enthalpy | 0.4594 |
| Thermal correction to Gibbs energy | 0.364395 |
