| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]1(C[C@H](CC(C1)(C)C)NC(=S)Nc2ccc(cc2)F)CNC(=S)Nc3ccc(cc3)F |
| Molar mass | 476.188 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.7476 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.549688 |
| InChI | InChI=1/C24H32F2N4S2/c1-23(2)12-20(30-22(32)29-19-10-6-17(26)7-11-19)13-24(3,14-23)15-27-21(31)28-18-8-4-16(25)5-9-18/h4-11,20,27-32H,12-15H2,1-3H3/t20-,24+/m0/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2137.459076 |
| Input SMILES | S=C(Nc1ccc(cc1)F)NC[C@]1(C)C[C@@H](NC(=S)Nc2ccc(cc2)F)CC(C1)(C)C |
| Number of orbitals | 548 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C24H32F2N4S2/c1-23(2)12-20(30-22(32)29-19-10-6-17(26)7-11-19)13-24(3,14-23)15-27-21(31)28-18-8-4-16(25)5-9-18/h4-11,20,27-32H,12-15H2,1-3H3/t20-,24+/m0/s1 |
| Total Energy | -2137.429171 |
| Entropy | 3.294516D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2137.428227 |
| Standard InChI Key | InChIKey=MKBBQEONFTWKGO-GBXCKJPGSA-N |
| Final Isomeric SMILES | CC1(C)C[C@@H](C[C@@](C)(CN[C](S)N[C]2[CH][CH][C](F)[CH][CH]2)C1)N[C](S)N[C]3[CH][CH][C](F)[CH][CH]3 |
| SMILES | S[C]([NH]C[C@]1(C)C[C@@H]([NH][C](S)N[C]2[CH][CH][C]([CH][CH]2)F)CC(C1)(C)C)N[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -2137.526453 |
| Thermal correction to Energy | 0.579593 |
| Thermal correction to Enthalpy | 0.580537 |
| Thermal correction to Gibbs energy | 0.482311 |
