| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)[N-]c2ccc(cc2)c3nc4ccccc4n3C(F)F |
| Molar mass | 473.07312 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.19955 |
| Number of basis functions | 529 |
| Zero Point Vibrational Energy | 0.36971 |
| InChI | InChI=1/C21H15F2N4O5S/c1-32-15-10-11-19(18(12-15)27(28)29)33(30,31)25-14-8-6-13(7-9-14)20-24-16-4-2-3-5-17(16)26(20)21(22)23/h2-12,21H,1H3 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1991.934607 |
| Input SMILES | COc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)[N-]c1ccc(cc1)c1nc2c(n1C(F)F)cccc2 |
| Number of orbitals | 529 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C21H15F2N4O5S/c1-32-15-10-11-19(18(12-15)27(28)29)33(30,31)25-14-8-6-13(7-9-14)20-24-16-4-2-3-5-17(16)26(20)21(22)23/h2-12,21H,1H3 |
| Total Energy | -1991.908522 |
| Entropy | 2.974308D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1991.907578 |
| Standard InChI Key | InChIKey=XNFZWBKHVGTFNH-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([C]([CH]1)N([O])[O])[S]([O])([O])[N][C]2[CH][CH][C]([CH][CH]2)C3=N[C]4[CH][CH][CH][CH][C]4N3C(F)F |
| SMILES | CO[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])[S]([N][C]1[CH][CH][C]([CH][CH]1)C1=[N][C]2[C]([CH][CH][CH][CH]2)N1C(F)F)([O])[O] |
| Gibbs energy | -1991.996257 |
| Thermal correction to Energy | 0.395795 |
| Thermal correction to Enthalpy | 0.396739 |
| Thermal correction to Gibbs energy | 0.30806 |
