| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C([C@H](C(=O)[O-])NC=C1C(=O)NC(=O)NC1=O)C(=O)[O-] |
| Molar mass | 269.0284 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.43658 |
| Number of basis functions | 299 |
| Zero Point Vibrational Energy | 0.191138 |
| InChI | InChI=1/C9H7N3O7/c13-5(14)1-4(8(17)18)10-2-3-6(15)11-9(19)12-7(3)16/h2,4,10H,1H2,(H2,11,12,15,16,19)/t4-/m1/s1/f/h11-12H |
| Number of occupied orbitals | 70 |
| Energy at 0K | -1032.186601 |
| Input SMILES | [O-]C(=O)C[C@H](C(=O)[O-])NC=C1C(=O)NC(=O)NC1=O |
| Number of orbitals | 299 |
| Number of virtual orbitals | 229 |
| Standard InChI | InChI=1S/C9H7N3O7/c13-5(14)1-4(8(17)18)10-2-3-6(15)11-9(19)12-7(3)16/h2,4,10H,1H2,(H2,11,12,15,16,19)/t4-/m1/s1 |
| Total Energy | -1032.170713 |
| Entropy | 2.118967D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1032.169769 |
| Standard InChI Key | InChIKey=CUGPXVJEEAISES-SCSAIBSYSA-N |
| Final Isomeric SMILES | [O][C]([O])C[C@@H](N[CH][C]1C(=O)NC(=O)NC1=O)[C]([O])[O] |
| SMILES | O=C1N[C](=O)[C]([C](=O)N1)[CH][NH][C@@H]([C]([O])[O])C[C]([O])[O] |
| Gibbs energy | -1032.232946 |
| Thermal correction to Energy | 0.207027 |
| Thermal correction to Enthalpy | 0.207971 |
| Thermal correction to Gibbs energy | 0.144793 |
