| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)N(c2ccccc2)Nc3c(c(ncn3)NNC(=O)c4ccccc4F)N |
| Molar mass | 429.17134 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.62052 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.437396 |
| InChI | InChI=1/C23H20FN7O/c24-19-14-8-7-13-18(19)23(32)29-28-21-20(25)22(27-15-26-21)30-31(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15H,25H2,(H,29,32)(H2,26,27,28,30)/f/h28-30H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1437.575436 |
| Input SMILES | Nc1c(ncnc1NN(c1ccccc1)c1ccccc1)NNC(=O)c1ccccc1F |
| Number of orbitals | 520 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C23H20FN7O/c24-19-14-8-7-13-18(19)23(32)29-28-21-20(25)22(27-15-26-21)30-31(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15H,25H2,(H,29,32)(H2,26,27,28,30) |
| Total Energy | -1437.550223 |
| Entropy | 2.935670D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1437.549279 |
| Standard InChI Key | InChIKey=IPBSXQCKPKKHRY-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[C]([N][CH][N][C]1NN([C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][CH]3)NNC(=O)[C]4[CH][CH][CH][CH][C]4F |
| SMILES | N[C]1[C]([N][CH][N][C]1NN([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1)NNC(=O)[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1437.636806 |
| Thermal correction to Energy | 0.462609 |
| Thermal correction to Enthalpy | 0.463553 |
| Thermal correction to Gibbs energy | 0.376026 |
