| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(c2c1nc(n2C3CC3)SCC(=O)[O-])F)F |
| Molar mass | 283.03528 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.00474 |
| Number of basis functions | 307 |
| Zero Point Vibrational Energy | 0.210707 |
| InChI | InChI=1/C12H9F2N2O2S/c13-7-3-4-8-11(10(7)14)16(6-1-2-6)12(15-8)19-5-9(17)18/h3-4,6H,1-2,5H2 |
| Number of occupied orbitals | 73 |
| Energy at 0K | -1314.456057 |
| Input SMILES | [O-]C(=O)CSc1nc2c(n1C1CC1)c(F)c(cc2)F |
| Number of orbitals | 307 |
| Number of virtual orbitals | 234 |
| Standard InChI | InChI=1S/C12H9F2N2O2S/c13-7-3-4-8-11(10(7)14)16(6-1-2-6)12(15-8)19-5-9(17)18/h3-4,6H,1-2,5H2 |
| Total Energy | -1314.440313 |
| Entropy | 2.079255D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1314.439368 |
| Standard InChI Key | InChIKey=WPYWZXBWTDFIBA-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]C(=O)CS[C]1[N][C]2[CH][CH][C](F)[C](F)[C]2N1C3CC3 |
| SMILES | O=[C]([O])CS[C]1[N][C]2[C]([C]([C]([CH][CH]2)F)F)[N@@]1C1CC1 |
| Gibbs energy | -1314.501361 |
| Thermal correction to Energy | 0.226451 |
| Thermal correction to Enthalpy | 0.227395 |
| Thermal correction to Gibbs energy | 0.165403 |
