| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(=O)n2c(nc(c(n2)[O-])[O-])nn1 |
| Molar mass | 195.03924 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.56582 |
| Number of basis functions | 220 |
| Zero Point Vibrational Energy | 0.133493 |
| InChI | InChI=1/C6H5N5O3/c1-3(2-12)8-10-6-7-4(13)5(14)9-11-6/h1H3,(H2,7,10,11,13)/f/h10-11H |
| Number of occupied orbitals | 51 |
| Energy at 0K | -726.612641 |
| Input SMILES | [O-]c1nc2nnc(c(=O)n2nc1[O-])C |
| Number of orbitals | 220 |
| Number of virtual orbitals | 169 |
| Standard InChI | InChI=1S/C6H5N5O3/c1-3(2-12)8-10-6-7-4(13)5(14)9-11-6/h1H3,(H2,7,10,11,13) |
| Total Energy | -726.600293 |
| Entropy | 1.808754D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -726.599348 |
| Standard InChI Key | InChIKey=XQMXVVITLKPQQY-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC([N]N[C]1[N]C(=O)[C]([O])[N]N1)=C=O |
| SMILES | C[C]([N]N[C]1[NH][N][C]([O])[C]([N]1)=O)=C=O |
| Gibbs energy | -726.653276 |
| Thermal correction to Energy | 0.145841 |
| Thermal correction to Enthalpy | 0.146786 |
| Thermal correction to Gibbs energy | 0.092857 |
