| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2c(nnn2c3c(non3)N)C(=O)NN=C(c4ccc(cc4)F)c5ccc(cc5)F |
| Molar mass | 486.13643 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.47222 |
| Number of basis functions | 572 |
| Zero Point Vibrational Energy | 0.407774 |
| InChI | InChI=1/C24H16F2N8O2/c25-17-10-6-14(7-11-17)19(15-8-12-18(26)13-9-15)28-30-24(35)20-21(16-4-2-1-3-5-16)34(33-29-20)23-22(27)31-36-32-23/h1-13H,(H2,27,31)(H,30,35)/f/h30H,27H2 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1701.770838 |
| Input SMILES | Fc1ccc(cc1)C(=NNC(=O)c1nnn(c1c1ccccc1)c1nonc1N)c1ccc(cc1)F |
| Number of orbitals | 572 |
| Number of virtual orbitals | 447 |
| Standard InChI | InChI=1S/C24H16F2N8O2/c25-17-10-6-14(7-11-17)19(15-8-12-18(26)13-9-15)28-30-24(35)20-21(16-4-2-1-3-5-16)34(33-29-20)23-22(27)31-36-32-23/h1-13H,(H2,27,31)(H,30,35) |
| Total Energy | -1701.743355 |
| Entropy | 3.131041D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1701.742411 |
| Standard InChI Key | InChIKey=ZKNCHNRMYMWXMR-UHFFFAOYSA-N |
| Final Isomeric SMILES | Nc1nonc1N2[N][N][C]([C]2[C]3[CH][CH][CH][CH][CH]3)C(=O)NN=C([C]4[CH][CH][C](F)[CH][CH]4)[C]5[CH][CH][C](F)[CH][CH]5 |
| SMILES | Nc1nonc1[N]1[N][N][C]([C]1[C]1[CH][CH][CH][CH][CH]1)C(=O)N/N=C(/[C]1[CH][CH][C]([CH][CH]1)F)\[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1701.835763 |
| Thermal correction to Energy | 0.435258 |
| Thermal correction to Enthalpy | 0.436202 |
| Thermal correction to Gibbs energy | 0.34285 |
