| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOCCCNC(=O)c1cccc(c1)Nc2cc(ncn2)c3cccc(c3)F |
| Molar mass | 394.1805 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.53698 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.453362 |
| InChI | InChI=1/C22H23FN4O2/c1-2-29-11-5-10-24-22(28)17-7-4-9-19(13-17)27-21-14-20(25-15-26-21)16-6-3-8-18(23)12-16/h3-4,6-9,12-15H,2,5,10-11H2,1H3,(H,24,28)(H,25,26,27)/f/h24,27H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1313.033216 |
| Input SMILES | CCOCCCNC(=O)c1cccc(c1)Nc1ncnc(c1)c1cccc(c1)F |
| Number of orbitals | 481 |
| Number of virtual orbitals | 377 |
| Standard InChI | InChI=1S/C22H23FN4O2/c1-2-29-11-5-10-24-22(28)17-7-4-9-19(13-17)27-21-14-20(25-15-26-21)16-6-3-8-18(23)12-16/h3-4,6-9,12-15H,2,5,10-11H2,1H3,(H,24,28)(H,25,26,27) |
| Total Energy | -1313.007789 |
| Entropy | 2.961664D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1313.006845 |
| Standard InChI Key | InChIKey=QWZGNMYRVNYQOD-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOCCCNC(=O)[C]1[CH][CH][CH][C]([CH]1)N[C]2[CH][C]([N][CH][N]2)[C]3[CH][CH][CH][C](F)[CH]3 |
| SMILES | CCOCCCNC(=O)[C]1[CH][CH][CH][C]([CH]1)N[C]1[N][CH][N][C]([CH]1)[C]1[CH][CH][CH][C]([CH]1)F |
| Gibbs energy | -1313.095147 |
| Thermal correction to Energy | 0.478789 |
| Thermal correction to Enthalpy | 0.479733 |
| Thermal correction to Gibbs energy | 0.391431 |
