| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1cccc(c1)N/C(=N\C(=O)c2ccc(cc2)C(F)(F)F)/NCc3ccncc3 |
| Molar mass | 440.1824 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.1144 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.468056 |
| InChI | InChI=1/C24H23F3N4O/c1-16(2)19-4-3-5-21(14-19)30-23(29-15-17-10-12-28-13-11-17)31-22(32)18-6-8-20(9-7-18)24(25,26)27/h3-14,16H,15H2,1-2H3,(H2,29,30,31,32)/f/h29-30H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1512.796354 |
| Input SMILES | O=C(c1ccc(cc1)C(F)(F)F)/N=C(\Nc1cccc(c1)C(C)C)/NCc1ccncc1 |
| Number of orbitals | 526 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C24H23F3N4O/c1-16(2)19-4-3-5-21(14-19)30-23(29-15-17-10-12-28-13-11-17)31-22(32)18-6-8-20(9-7-18)24(25,26)27/h3-14,16H,15H2,1-2H3,(H2,29,30,31,32) |
| Total Energy | -1512.768937 |
| Entropy | 3.179540D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1512.767993 |
| Standard InChI Key | InChIKey=FZLZLSLMFFBWCC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][CH][C]([CH]1)N[C]([N]C(=O)[C]2[CH][CH][C]([CH][CH]2)C(F)(F)F)NC[C]3[CH][CH][N][CH][CH]3 |
| SMILES | O=[C]([N][C]([NH]C[C]1[CH][CH][N][CH][CH]1)N[C]1[CH][CH][CH][C]([CH]1)C(C)C)[C]1[CH][CH][C]([CH][CH]1)C(F)(F)F |
| Gibbs energy | -1512.862791 |
| Thermal correction to Energy | 0.495473 |
| Thermal correction to Enthalpy | 0.496417 |
| Thermal correction to Gibbs energy | 0.40162 |
