| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(o1)[C@H](C(=O)NC(C)(C)C)N(c2cccc(c2)C(F)(F)F)C(=O)c3c(c(ns3)C(=O)N)N |
| Molar mass | 523.15011 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.11793 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.49382 |
| InChI | InChI=1/C23H28F3N5O4S/c1-11-8-9-14(35-11)17(20(33)29-22(2,3)4)31(13-7-5-6-12(10-13)23(24,25)26)21(34)18-15(27)16(19(28)32)30-36-18/h5-10,15-18,30H,27H2,1-4H3,(H2,28,32)(H,29,33)/t15-,16-,17+,18+/m0/s1/f/h29H,28H2 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2152.015324 |
| Input SMILES | O=C([C@H](N(C(=O)c1snc(c1N)C(=O)N)c1cccc(c1)C(F)(F)F)c1ccc(o1)C)NC(C)(C)C |
| Number of orbitals | 592 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C23H28F3N5O4S/c1-11-8-9-14(35-11)17(20(33)29-22(2,3)4)31(13-7-5-6-12(10-13)23(24,25)26)21(34)18-15(27)16(19(28)32)30-36-18/h5-10,15-18,30H,27H2,1-4H3,(H2,28,32)(H,29,33)/t15-,16-,17+,18+/m0/s1 |
| Total Energy | -2151.981868 |
| Entropy | 3.563542D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2151.980924 |
| Standard InChI Key | InChIKey=FJEMJZSXQLDETB-WNRNVDISSA-N |
| Final Isomeric SMILES | Cc1oc(cc1)[C@@H](N(C(=O)[C@@H]2SN[C@@H]([C@@H]2N)C(N)=O)c3cccc(c3)C(F)(F)F)C(=O)NC(C)(C)C |
| SMILES | O=C([C@H](N(C(=O)[C@@H]1SN[C@@H]([C@@H]1N)C(=O)N)c1cccc(c1)C(F)(F)F)c1ccc(o1)C)NC(C)(C)C |
| Gibbs energy | -2152.087171 |
| Thermal correction to Energy | 0.527276 |
| Thermal correction to Enthalpy | 0.52822 |
| Thermal correction to Gibbs energy | 0.421973 |
