| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C/C(=N\Nc1nnc(n1N)SCC(=O)Nc2cc(ccc2Cl)C(F)(F)F)/c3ccccn3 |
| Molar mass | 484.08084 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.75603 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.373513 |
| InChI | InChI=1/C18H16ClF3N8OS/c1-10(13-4-2-3-7-24-13)26-27-16-28-29-17(30(16)23)32-9-15(31)25-14-8-11(18(20,21)22)5-6-12(14)19/h2-8H,9,23H2,1H3,(H,25,31)(H,27,28)/b26-10+/f/h25,27H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2356.271354 |
| Input SMILES | O=C(Nc1cc(ccc1Cl)C(F)(F)F)CSc1nnc(n1N)N/N=C(/c1ccccn1)\C |
| Number of orbitals | 520 |
| Number of virtual orbitals | 396 |
| Standard InChI | InChI=1S/C18H16ClF3N8OS/c1-10(13-4-2-3-7-24-13)26-27-16-28-29-17(30(16)23)32-9-15(31)25-14-8-11(18(20,21)22)5-6-12(14)19/h2-8H,9,23H2,1H3,(H,25,31)(H,27,28)/b26-10+ |
| Total Energy | -2356.243213 |
| Entropy | 3.252222D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2356.242269 |
| Standard InChI Key | InChIKey=FKBQAAWNHHQQDH-NSKAYECMSA-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][CH][CH][N]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][CH][CH][N]1)\C |
| Gibbs energy | -2356.339234 |
| Thermal correction to Energy | 0.401653 |
| Thermal correction to Enthalpy | 0.402597 |
| Thermal correction to Gibbs energy | 0.305632 |
