| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(nnn1c2c(non2)N)C(=O)NNC(=O)/C=C\c3ccc(o3)[N+](=O)[O-] |
| Molar mass | 389.08323 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.51902 |
| Number of basis functions | 442 |
| Zero Point Vibrational Energy | 0.295544 |
| InChI | InChI=1/C13H11N9O6/c1-6-10(16-20-21(6)12-11(14)18-28-19-12)13(24)17-15-8(23)4-2-7-3-5-9(27-7)22(25)26/h2-5H,1H3,(H2,14,18)(H,15,23)(H,17,24)/b4-2-/f/h15,17H,14H2 |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1437.288925 |
| Input SMILES | O=C(/C=C\c1ccc(o1)[N+](=O)[O-])NNC(=O)c1nnn(c1C)c1nonc1N |
| Number of orbitals | 442 |
| Number of virtual orbitals | 342 |
| Standard InChI | InChI=1S/C13H11N9O6/c1-6-10(16-20-21(6)12-11(14)18-28-19-12)13(24)17-15-8(23)4-2-7-3-5-9(27-7)22(25)26/h2-5H,1H3,(H2,14,18)(H,15,23)(H,17,24)/b4-2- |
| Total Energy | -1437.265825 |
| Entropy | 2.698709D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1437.264881 |
| Standard InChI Key | InChIKey=BZLFRQVOWBDIPP-RQOWECAXSA-N |
| Final Isomeric SMILES | C[C]1[C]([N][N]N1c2nonc2N)C(=O)NNC(=O)\C=C/c3oc(cc3)N([O])[O] |
| SMILES | O=C(/C=C\C1=[CH][CH]=C(O1)[N]([O])[O])NNC(=O)[C]1[N][N]N([C]1C)c1nonc1N |
| Gibbs energy | -1437.345343 |
| Thermal correction to Energy | 0.318644 |
| Thermal correction to Enthalpy | 0.319589 |
| Thermal correction to Gibbs energy | 0.239126 |
