| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)c2c(nn3c2nc(cc3N4CCN(CC4)c5cccc[nH+]5)C)C(F)(F)F |
| Molar mass | 453.20145 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.86103 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.49256 |
| InChI | InChI=1/C24H24F3N6/c1-16-6-8-18(9-7-16)21-22(24(25,26)27)30-33-20(15-17(2)29-23(21)33)32-13-11-31(12-14-32)19-5-3-4-10-28-19/h3-10,15,28H,11-14H2,1-2H3 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1547.130757 |
| Input SMILES | Cc1ccc(cc1)c1c2nc(C)cc(n2nc1C(F)(F)F)N1CCN(CC1)c1cccc[nH+]1 |
| Number of orbitals | 543 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C24H24F3N6/c1-16-6-8-18(9-7-16)21-22(24(25,26)27)30-33-20(15-17(2)29-23(21)33)32-13-11-31(12-14-32)19-5-3-4-10-28-19/h3-10,15,28H,11-14H2,1-2H3 |
| Total Energy | -1547.103923 |
| Entropy | 3.042562D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1547.102979 |
| Standard InChI Key | InChIKey=XOZFFWBANUXLKW-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C]2[C]([N]N3[C]2N=C(C)C=C3N4CCN(CC4)[C]5NC=CC=C5)C(F)(F)F |
| SMILES | C[C]1[CH]=C(N2CC[N@@]([C]3[CH]=[CH][CH]=CN3)CC2)[N]2[N][C]([C]([C]2[N]=1)[C]1[CH][CH][C]([CH][CH]1)C)C(F)(F)F |
| Gibbs energy | -1547.193693 |
| Thermal correction to Energy | 0.519394 |
| Thermal correction to Enthalpy | 0.520338 |
| Thermal correction to Gibbs energy | 0.429623 |
