| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)/C(=C(/c1c(nc2cc(ccc2n1)[N+](=O)[O-])[O-])\C(=O)C(=O)Nc3cccc(c3)O)/[O-] |
| Molar mass | 452.06043 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.87083 |
| Number of basis functions | 519 |
| Zero Point Vibrational Energy | 0.332628 |
| InChI | InChI=1/C20H12N4O9/c1-33-20(30)17(27)14(16(26)19(29)21-9-3-2-4-11(25)7-9)15-18(28)23-13-8-10(24(31)32)5-6-12(13)22-15/h2-8,25H,1H3,(H,21,29)/f/h21H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1655.486027 |
| Input SMILES | COC(=O)/C(=C(/c1nc2ccc(cc2nc1[O-])[N+](=O)[O-])\C(=O)C(=O)Nc1cccc(c1)O)/[O-] |
| Number of orbitals | 519 |
| Number of virtual orbitals | 402 |
| Standard InChI | InChI=1S/C20H12N4O9/c1-33-20(30)17(27)14(16(26)19(29)21-9-3-2-4-11(25)7-9)15-18(28)23-13-8-10(24(31)32)5-6-12(13)22-15/h2-8,25H,1H3,(H,21,29) |
| Total Energy | -1655.459518 |
| Entropy | 2.964146D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1655.458574 |
| Standard InChI Key | InChIKey=GPQGVEZZVKFFMY-UHFFFAOYSA-N |
| Final Isomeric SMILES | COC(=O)C(=O)[C]([C]([O])C(=O)N[C]1[CH][CH][CH][C](O)[CH]1)C2=N[C]3[CH][CH][C]([CH][C]3[N][C]2[O])N([O])[O] |
| SMILES | COC(=O)[C]([C]([C]([O])C(=O)N[C]1[CH][CH][CH][C]([CH]1)O)C1=[N][C]2[CH][CH][C]([CH][C]2[N][C]1[O])[N]([O])[O])=O |
| Gibbs energy | -1655.54695 |
| Thermal correction to Energy | 0.359138 |
| Thermal correction to Enthalpy | 0.360082 |
| Thermal correction to Gibbs energy | 0.271706 |
