| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(Cc1ccccc1)C(=O)CN(C)[C@H](c2ccc(cc2)F)c3ncccn3 |
| Molar mass | 392.20124 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.4842 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.479255 |
| InChI | InChI=1/C23H25FN4O/c1-3-28(16-18-8-5-4-6-9-18)21(29)17-27(2)22(23-25-14-7-15-26-23)19-10-12-20(24)13-11-19/h4-15,22H,3,16-17H2,1-2H3/t22-/m1/s1 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1277.138225 |
| Input SMILES | CCN(C(=O)CN([C@@H](c1ncccn1)c1ccc(cc1)F)C)Cc1ccccc1 |
| Number of orbitals | 485 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C23H25FN4O/c1-3-28(16-18-8-5-4-6-9-18)21(29)17-27(2)22(23-25-14-7-15-26-23)19-10-12-20(24)13-11-19/h4-15,22H,3,16-17H2,1-2H3/t22-/m1/s1 |
| Total Energy | -1277.113471 |
| Entropy | 2.856985D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1277.112527 |
| Standard InChI Key | InChIKey=WMJCIMPTUPWAJI-JOCHJYFZSA-N |
| Final Isomeric SMILES | CCN(C[C]1[CH][CH][CH][CH][CH]1)C(=O)CN(C)[C@H]([C]2[CH][CH][C](F)[CH][CH]2)[C]3[N][CH][CH][CH][N]3 |
| SMILES | CCN(C(=O)CN([C@@H]([C]1[N][CH][CH][CH][N]1)[C]1[CH][CH][C]([CH][CH]1)F)C)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1277.197708 |
| Thermal correction to Energy | 0.504008 |
| Thermal correction to Enthalpy | 0.504952 |
| Thermal correction to Gibbs energy | 0.419772 |
