| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(CNC(=O)c1cn(nn1)c2cccc(c2)[N+](=O)[O-])c3ccc(cc3)F |
| Molar mass | 383.13937 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.96174 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.384277 |
| InChI | InChI=1/C19H18FN5O3/c1-19(2,13-6-8-14(20)9-7-13)12-21-18(26)17-11-24(23-22-17)15-4-3-5-16(10-15)25(27)28/h3-11H,12H2,1-2H3,(H,21,26)/f/h21H |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1325.718193 |
| Input SMILES | Fc1ccc(cc1)C(CNC(=O)c1nnn(c1)c1cccc(c1)[N+](=O)[O-])(C)C |
| Number of orbitals | 456 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C19H18FN5O3/c1-19(2,13-6-8-14(20)9-7-13)12-21-18(26)17-11-24(23-22-17)15-4-3-5-16(10-15)25(27)28/h3-11H,12H2,1-2H3,(H,21,26) |
| Total Energy | -1325.695296 |
| Entropy | 2.705517D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1325.694352 |
| Standard InChI Key | InChIKey=DUTFPENUPMMKGR-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)(CNC(=O)[C]1[CH]N([N][N]1)[C]2[CH][CH][CH][C]([CH]2)N([O])[O])[C]3[CH][CH][C](F)[CH][CH]3 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)C(CNC(=O)[C]1[N][N][N@]([CH]1)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])(C)C |
| Gibbs energy | -1325.775017 |
| Thermal correction to Energy | 0.407174 |
| Thermal correction to Enthalpy | 0.408118 |
| Thermal correction to Gibbs energy | 0.327453 |
