| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | [C@@H]1([C@](C(=NC(=N1)[O-])[O-])([N+](=O)[O-])F)F |
| Molar mass | 192.99351 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.54541 |
| Number of basis functions | 197 |
| Zero Point Vibrational Energy | 0.076505 |
| InChI | InChI=1/C4HF2N3O4/c5-1-4(6,9(12)13)2(10)8-3(11)7-1/h1H/t1-,4-/m1/s1 |
| Number of occupied orbitals | 49 |
| Energy at 0K | -813.438529 |
| Input SMILES | [O-]C1=N[C@H]([C@@](C(=N1)[O-])(F)[N+](=O)[O-])F |
| Number of orbitals | 197 |
| Number of virtual orbitals | 148 |
| Standard InChI | InChI=1S/C4HF2N3O4/c5-1-4(6,9(12)13)2(10)8-3(11)7-1/h1H/t1-,4-/m1/s1 |
| Total Energy | -813.428778 |
| Entropy | 1.587255D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -813.427834 |
| Standard InChI Key | InChIKey=QKWOLRAIJKXSSO-HWCWNYAQSA-N |
| Final Isomeric SMILES | [O][C]1[N]C(=O)[N][C@@H](F)[C@@]1(F)N([O])[O] |
| SMILES | F[C@]1([N]([O])[O])[C]([O])[N][C]([N][C@H]1F)=O |
| Gibbs energy | -813.475158 |
| Thermal correction to Energy | 0.086255 |
| Thermal correction to Enthalpy | 0.087199 |
| Thermal correction to Gibbs energy | 0.039876 |
