| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(ccc3c2c(c1)C(=O)N3)S(=O)(=O)[N-]c4cc(ccc4n5cccn5)C(F)(F)F |
| Molar mass | 457.05822 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.29723 |
| Number of basis functions | 508 |
| Zero Point Vibrational Energy | 0.328135 |
| InChI | InChI=1/C21H12F3N4O3S/c22-21(23,24)12-5-7-17(28-10-2-9-25-28)16(11-12)27-32(30,31)18-8-6-15-19-13(18)3-1-4-14(19)20(29)26-15/h1-11H,(H,26,29)/f/h26H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1940.096224 |
| Input SMILES | O=C1Nc2c3c1cccc3c(cc2)S(=O)(=O)[N-]c1cc(ccc1n1cccn1)C(F)(F)F |
| Number of orbitals | 508 |
| Number of virtual orbitals | 391 |
| Standard InChI | InChI=1S/C21H12F3N4O3S/c22-21(23,24)12-5-7-17(28-10-2-9-25-28)16(11-12)27-32(30,31)18-8-6-15-19-13(18)3-1-4-14(19)20(29)26-15/h1-11H,(H,26,29) |
| Total Energy | -1940.07268 |
| Entropy | 2.782660D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1940.071736 |
| Standard InChI Key | InChIKey=FMIMAUONBMYNBF-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][S]([O])([N][C]1[CH][C]([CH][CH][C]1N2[CH][CH][CH][N]2)C(F)(F)F)C3=CC=C4NC(=O)[C]5[CH][CH][CH][C]3[C]45 |
| SMILES | O=C1N[C]2[C]3[C]1[CH][CH][CH][C]3[C](=[CH][CH]=2)[S]([N][C]1[CH][C]([CH][CH][C]1[N@@]1[CH][CH][CH][N]1)C(F)(F)F)([O])[O] |
| Gibbs energy | -1940.154701 |
| Thermal correction to Energy | 0.351679 |
| Thermal correction to Enthalpy | 0.352623 |
| Thermal correction to Gibbs energy | 0.269658 |
