| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ncc1C(F)(F)F)N2CCC(CC2)C(=O)Nc3nc(cs3)CC(=O)[O-] |
| Molar mass | 413.08952 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.10867 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.352176 |
| InChI | InChI=1/C17H16F3N4O3S/c18-17(19,20)11-1-2-13(21-8-11)24-5-3-10(4-6-24)15(27)23-16-22-12(9-28-16)7-14(25)26/h1-2,8-10H,3-7H2,(H,22,23,27)/f/h23H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1791.009019 |
| Input SMILES | [O-]C(=O)Cc1csc(n1)NC(=O)C1CCN(CC1)c1ccc(cn1)C(F)(F)F |
| Number of orbitals | 456 |
| Number of virtual orbitals | 349 |
| Standard InChI | InChI=1S/C17H16F3N4O3S/c18-17(19,20)11-1-2-13(21-8-11)24-5-3-10(4-6-24)15(27)23-16-22-12(9-28-16)7-14(25)26/h1-2,8-10H,3-7H2,(H,22,23,27) |
| Total Energy | -1790.985246 |
| Entropy | 2.911085D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1790.984302 |
| Standard InChI Key | InChIKey=ILRZHQTXFLUWHC-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]C(=O)Cc1csc(NC(=O)C2CCN(CC2)[C]3[CH][CH][C]([CH][N]3)C(F)(F)F)n1 |
| SMILES | O=C([C@@H]1CC[N@](CC1)[C]1[CH][CH][C]([CH][N]1)C(F)(F)F)N[C]1SC=C(N=1)C[C]([O])=O |
| Gibbs energy | -1791.071096 |
| Thermal correction to Energy | 0.37595 |
| Thermal correction to Enthalpy | 0.376894 |
| Thermal correction to Gibbs energy | 0.290099 |
