| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c2ccccc2cc1C(=O)N(C)[C@H](c3ccc(cc3)F)c4ncccn4 |
| Molar mass | 374.15429 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.45181 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.40043 |
| InChI | InChI=1/C22H19FN4O/c1-26-18-7-4-3-6-16(18)14-19(26)22(28)27(2)20(21-24-12-5-13-25-21)15-8-10-17(23)11-9-15/h3-14,20H,1-2H3/t20-/m1/s1 |
| Number of occupied orbitals | 98 |
| Energy at 0K | -1235.867132 |
| Input SMILES | Fc1ccc(cc1)[C@@H](N(C(=O)c1cc2c(n1C)cccc2)C)c1ncccn1 |
| Number of orbitals | 458 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C22H19FN4O/c1-26-18-7-4-3-6-16(18)14-19(26)22(28)27(2)20(21-24-12-5-13-25-21)15-8-10-17(23)11-9-15/h3-14,20H,1-2H3/t20-/m1/s1 |
| Total Energy | -1235.844882 |
| Entropy | 2.649572D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1235.843938 |
| Standard InChI Key | InChIKey=GRZBAWFFHPASFX-HXUWFJFHSA-N |
| Final Isomeric SMILES | CN1[C]2[CH][CH][CH][CH][C]2C=C1C(=O)N(C)[C@H]([C]3[CH][CH][C](F)[CH][CH]3)[C]4[N][CH][CH][CH][N]4 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)[C@@H](N(C(=O)C1=[CH][C]2[C]([CH][CH][CH][CH]2)N1C)C)[C]1[N][CH][CH][CH][N]1 |
| Gibbs energy | -1235.922935 |
| Thermal correction to Energy | 0.42268 |
| Thermal correction to Enthalpy | 0.423624 |
| Thermal correction to Gibbs energy | 0.344627 |
