| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1C2=NN=C(C2)C(=O)OCc3ccc(cc3[N+](=O)[O-])C(=O)N)F |
| Molar mass | 384.087 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44555 |
| Number of basis functions | 446 |
| Zero Point Vibrational Energy | 0.320744 |
| InChI | InChI=1/C18H13FN4O5/c19-13-5-3-10(4-6-13)14-8-15(22-21-14)18(25)28-9-12-2-1-11(17(20)24)7-16(12)23(26)27/h1-7H,8-9H2,(H2,20,24)/f/h20H2 |
| Number of occupied orbitals | 99 |
| Energy at 0K | -1380.296051 |
| Input SMILES | Fc1ccc(cc1)C1=NN=C(C1)C(=O)OCc1ccc(cc1[N+](=O)[O-])C(=O)N |
| Number of orbitals | 446 |
| Number of virtual orbitals | 347 |
| Standard InChI | InChI=1S/C18H13FN4O5/c19-13-5-3-10(4-6-13)14-8-15(22-21-14)18(25)28-9-12-2-1-11(17(20)24)7-16(12)23(26)27/h1-7H,8-9H2,(H2,20,24) |
| Total Energy | -1380.273576 |
| Entropy | 2.693678D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1380.272631 |
| Standard InChI Key | InChIKey=IPNLLJXFKHOFGN-UHFFFAOYSA-N |
| Final Isomeric SMILES | NC(=O)[C]1[CH][CH][C](COC(=O)C2=NN=C(C2)[C]3[CH][CH][C](F)[CH][CH]3)[C]([CH]1)N([O])[O] |
| SMILES | O=C(C1=NN=C(C1)[C]1[CH][CH][C]([CH][CH]1)F)OC[C]1[CH][CH][C]([CH][C]1[N]([O])[O])C(=O)N |
| Gibbs energy | -1380.352943 |
| Thermal correction to Energy | 0.343219 |
| Thermal correction to Enthalpy | 0.344163 |
| Thermal correction to Gibbs energy | 0.263851 |
