| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C(F)(F)F)NC(=O)CSc2nnc(n2CC(=O)N)c3cccs3 |
| Molar mass | 441.0541 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.28556 |
| Number of basis functions | 471 |
| Zero Point Vibrational Energy | 0.329981 |
| InChI | InChI=1/C17H14F3N5O2S2/c18-17(19,20)10-4-1-2-5-11(10)22-14(27)9-29-16-24-23-15(12-6-3-7-28-12)25(16)8-13(21)26/h1-7H,8-9H2,(H2,21,26)(H,22,27)/f/h22H,21H2 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -2166.904276 |
| Input SMILES | O=C(Nc1ccccc1C(F)(F)F)CSc1nnc(n1CC(=O)N)c1cccs1 |
| Number of orbitals | 471 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C17H14F3N5O2S2/c18-17(19,20)10-4-1-2-5-11(10)22-14(27)9-29-16-24-23-15(12-6-3-7-28-12)25(16)8-13(21)26/h1-7H,8-9H2,(H2,21,26)(H,22,27) |
| Total Energy | -2166.879115 |
| Entropy | 2.956465D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2166.878171 |
| Standard InChI Key | InChIKey=YNTFCWKEEHUXLN-UHFFFAOYSA-N |
| Final Isomeric SMILES | NC(=O)CN1[C]([N][N][C]1c2sccc2)SCC(=O)N[C]3[CH][CH][CH][CH][C]3C(F)(F)F |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)CS[C]1[N][N][C](N1CC(=O)N)C1=[CH][CH]=[CH]S1 |
| Gibbs energy | -2166.966318 |
| Thermal correction to Energy | 0.355141 |
| Thermal correction to Enthalpy | 0.356086 |
| Thermal correction to Gibbs energy | 0.267939 |
