| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NCCC(=O)NNC(=O)C(=O)NC2CC2 |
| Molar mass | 403.11035 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33398 |
| Number of basis functions | 452 |
| Zero Point Vibrational Energy | 0.353316 |
| InChI | InChI=1/C15H16F3N5O5/c16-15(17,18)8-1-4-10(11(7-8)23(27)28)19-6-5-12(24)21-22-14(26)13(25)20-9-2-3-9/h1,4,7,9,19H,2-3,5-6H2,(H,20,25)(H,21,24)(H,22,26)/f/h20-22H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1521.745687 |
| Input SMILES | O=C(NNC(=O)C(=O)NC1CC1)CCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F |
| Number of orbitals | 452 |
| Number of virtual orbitals | 348 |
| Standard InChI | InChI=1S/C15H16F3N5O5/c16-15(17,18)8-1-4-10(11(7-8)23(27)28)19-6-5-12(24)21-22-14(26)13(25)20-9-2-3-9/h1,4,7,9,19H,2-3,5-6H2,(H,20,25)(H,21,24)(H,22,26) |
| Total Energy | -1521.720287 |
| Entropy | 3.006540D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1521.719343 |
| Standard InChI Key | InChIKey=PYVPYQMFASCTKA-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][C]([CH][CH][C]1NCCC(=O)NNC(=O)C(=O)NC2CC2)C(F)(F)F |
| SMILES | O=C(NNC(=O)[C]([NH]C1CC1)=O)CCN[C]1[CH][CH][C]([CH][C]1[N]([O])[O])C(F)(F)F |
| Gibbs energy | -1521.808983 |
| Thermal correction to Energy | 0.378716 |
| Thermal correction to Enthalpy | 0.37966 |
| Thermal correction to Gibbs energy | 0.290019 |
