| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1F)C2=NN([N-]N2)CN(C)Cc3ccccc3OC(F)(F)F |
| Molar mass | 396.14475 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.46919 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.375857 |
| InChI | InChI=1/C18H19F4N5O/c1-12-9-13(7-8-15(12)19)17-23-25-27(24-17)11-26(2)10-14-5-3-4-6-16(14)28-18(20,21)22/h3-9,25H,10-11H2,1-2H3,(H,23,24)/f/h23H |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1436.433922 |
| Input SMILES | CN(Cc1ccccc1OC(F)(F)F)CN1[N-]NC(=N1)c1ccc(c(c1)C)F |
| Number of orbitals | 456 |
| Number of virtual orbitals | 353 |
| Standard InChI | InChI=1S/C18H19F4N5O/c1-12-9-13(7-8-15(12)19)17-23-25-27(24-17)11-26(2)10-14-5-3-4-6-16(14)28-18(20,21)22/h3-9,25H,10-11H2,1-2H3,(H,23,24) |
| Total Energy | -1436.410219 |
| Entropy | 2.779339D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1436.409275 |
| Standard InChI Key | InChIKey=NWKKEJVLZFYBMS-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][CH][C]1F)C2=NN(CN(C)C[C]3[CH][CH][CH][CH][C]3OC(F)(F)F)NN2 |
| SMILES | CN(C[C]1[CH][CH][CH][CH][C]1OC(F)(F)F)CN1NNC(=N1)[C]1[CH][CH][C]([C]([CH]1)C)F |
| Gibbs energy | -1436.492141 |
| Thermal correction to Energy | 0.39956 |
| Thermal correction to Enthalpy | 0.400504 |
| Thermal correction to Gibbs energy | 0.317638 |
