| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C/C(=N\Nc1nnc(n1N)SCC(=O)Nc2cc(ccc2Cl)C(F)(F)F)/c3ccc(cc3)F |
| Molar mass | 501.07617 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.05426 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.377337 |
| InChI | InChI=1/C19H16ClF4N7OS/c1-10(11-2-5-13(21)6-3-11)27-28-17-29-30-18(31(17)25)33-9-16(32)26-15-8-12(19(22,23)24)4-7-14(15)20/h2-8H,9,25H2,1H3,(H,26,32)(H,28,29)/b27-10+/f/h26,28H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2439.119344 |
| Input SMILES | O=C(Nc1cc(ccc1Cl)C(F)(F)F)CSc1nnc(n1N)N/N=C(/c1ccc(cc1)F)\C |
| Number of orbitals | 535 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C19H16ClF4N7OS/c1-10(11-2-5-13(21)6-3-11)27-28-17-29-30-18(31(17)25)33-9-16(32)26-15-8-12(19(22,23)24)4-7-14(15)20/h2-8H,9,25H2,1H3,(H,26,32)(H,28,29)/b27-10+ |
| Total Energy | -2439.090315 |
| Entropy | 3.328459D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2439.089371 |
| Standard InChI Key | InChIKey=CUHWQVALADNTGF-YPXUMCKCSA-N |
| Final Isomeric SMILES | CC(=N/NC1=N[N][C](SCC(=O)N[C]2[CH][C]([CH][CH][C]2Cl)C(F)(F)F)N1N)\[C]3[CH][CH][C](F)[CH][CH]3 |
| SMILES | O=C(N[C]1[CH][C]([CH][CH][C]1Cl)C(F)(F)F)CS[C]1[N][N]=C(N1N)N/N=C(/[C]1[CH][CH][C]([CH][CH]1)F)\C |
| Gibbs energy | -2439.188609 |
| Thermal correction to Energy | 0.406366 |
| Thermal correction to Enthalpy | 0.40731 |
| Thermal correction to Gibbs energy | 0.308072 |
