| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1NC(=O)/C(=C\2/N(C(=O)[C@@H](S2)Cc3ccccc3F)c4ccc(cc4)C(C)C)/C#N |
| Molar mass | 499.17298 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.49834 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.526139 |
| InChI | InChI=1/C29H28FN3O2S/c1-18(2)20-12-14-22(15-13-20)33-28(35)26(16-21-9-5-6-10-24(21)30)36-29(33)23(17-31)27(34)32-25-11-7-4-8-19(25)3/h4-15,18,23,26,29H,16H2,1-3H3,(H,32,34)/t23-,26+,29-/m1/s1/f/h32H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1922.853202 |
| Input SMILES | N#C/C(=C\1/S[C@H](C(=O)N1c1ccc(cc1)C(C)C)Cc1ccccc1F)/C(=O)Nc1ccccc1C |
| Number of orbitals | 596 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C29H28FN3O2S/c1-18(2)20-12-14-22(15-13-20)33-28(35)26(16-21-9-5-6-10-24(21)30)36-29(33)23(17-31)27(34)32-25-11-7-4-8-19(25)3/h4-15,18,23,26,29H,16H2,1-3H3,(H,32,34)/t23-,26+,29-/m1/s1 |
| Total Energy | -1922.822045 |
| Entropy | 3.378769D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1922.821101 |
| Standard InChI Key | InChIKey=FXMPLDNYQCBMRS-ZSOKXDGFSA-N |
| Final Isomeric SMILES | CC(C)c1ccc(cc1)N2[C@H](S[C@@H](Cc3ccccc3F)C2=O)[C@H](C#N)C(=O)Nc4ccccc4C |
| SMILES | N#C[C@@H]([C@H]1S[C@H](C(=O)N1c1ccc(cc1)C(C)C)Cc1ccccc1F)C(=O)Nc1ccccc1C |
| Gibbs energy | -1922.921839 |
| Thermal correction to Energy | 0.557295 |
| Thermal correction to Enthalpy | 0.558239 |
| Thermal correction to Gibbs energy | 0.457501 |
