| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c(c(nn1C(=O)[O-])C(=O)[O-])C(=O)[O-] |
| Molar mass | 196.98346 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.1498 |
| Number of basis functions | 212 |
| Zero Point Vibrational Energy | 0.0846 |
| InChI | InChI=1/C6HN2O6/c9-4(10)2-1-8(6(13)14)7-3(2)5(11)12/h1H |
| Number of occupied orbitals | 51 |
| Energy at 0K | -785.569211 |
| Input SMILES | [O-]C(=O)c1nn(cc1C(=O)[O-])C(=O)[O-] |
| Number of orbitals | 212 |
| Number of virtual orbitals | 161 |
| Standard InChI | InChI=1S/C6HN2O6/c9-4(10)2-1-8(6(13)14)7-3(2)5(11)12/h1H |
| Total Energy | -785.558409 |
| Entropy | 1.713634D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -785.557464 |
| Standard InChI Key | InChIKey=XMTKRNWPDBNAHD-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][C]([O])[C]1[N]N([CH][C]1C([O])=O)C([O])=O |
| SMILES | O=[C]([O])N1[N][C]([C]([CH]1)[C]([O])=O)[C]([O])[O] |
| Gibbs energy | -785.608556 |
| Thermal correction to Energy | 0.095403 |
| Thermal correction to Enthalpy | 0.096347 |
| Thermal correction to Gibbs energy | 0.045256 |
