| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)/C=N/Nc2[nH]nc(n2)SCC(=O)NCc3ccc(cc3)C(F)(F)F |
| Molar mass | 464.12423 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.66623 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.411075 |
| InChI | InChI=1/C20H19F3N6O2S/c1-31-16-8-4-14(5-9-16)11-25-27-18-26-19(29-28-18)32-12-17(30)24-10-13-2-6-15(7-3-13)20(21,22)23/h2-9,11H,10,12H2,1H3,(H,24,30)(H2,26,27,28,29)/b25-11+/f/h24,27-28H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1940.229504 |
| Input SMILES | COc1ccc(cc1)/C=N/Nc1[nH]nc(n1)SCC(=O)NCc1ccc(cc1)C(F)(F)F |
| Number of orbitals | 522 |
| Number of virtual orbitals | 402 |
| Standard InChI | InChI=1S/C20H19F3N6O2S/c1-31-16-8-4-14(5-9-16)11-25-27-18-26-19(29-28-18)32-12-17(30)24-10-13-2-6-15(7-3-13)20(21,22)23/h2-9,11H,10,12H2,1H3,(H,24,30)(H2,26,27,28,29)/b25-11+ |
| Total Energy | -1940.201874 |
| Entropy | 3.229381D-04 |
| Number of imaginary frequencies | 2 |
| Enthalpy | -1940.200929 |
| Standard InChI Key | InChIKey=RWLMKLOKKRADIT-OPEKNORGSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)\C=N\N[C]2[N][C]([N]N2)SCC(=O)NC[C]3[CH][CH][C]([CH][CH]3)C(F)(F)F |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)/C=N/N[C]1[N][C]([N]N1)SCC(=O)NC[C]1[CH][CH][C]([CH][CH]1)C(F)(F)F |
| Gibbs energy | -1940.297213 |
| Thermal correction to Energy | 0.438706 |
| Thermal correction to Enthalpy | 0.43965 |
| Thermal correction to Gibbs energy | 0.343366 |
