| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cccc1F)n2c(nnc2[S-])c3cccs3 |
| Molar mass | 290.02219 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.75302 |
| Number of basis functions | 311 |
| Zero Point Vibrational Energy | 0.211538 |
| InChI | InChI=1/C13H10FN3S2/c1-8-9(14)4-2-5-10(8)17-12(15-16-13(17)18)11-6-3-7-19-11/h2-7H,1H3,(H,16,18)/f/h18H |
| Number of occupied orbitals | 75 |
| Energy at 0K | -1555.125395 |
| Input SMILES | [S-]c1nnc(n1c1cccc(c1C)F)c1cccs1 |
| Number of orbitals | 311 |
| Number of virtual orbitals | 236 |
| Standard InChI | InChI=1S/C13H10FN3S2/c1-8-9(14)4-2-5-10(8)17-12(15-16-13(17)18)11-6-3-7-19-11/h2-7H,1H3,(H,16,18) |
| Total Energy | -1555.110172 |
| Entropy | 2.059701D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1555.109228 |
| Standard InChI Key | InChIKey=UJGQSOWZGOKVTB-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[C](F)[CH][CH][CH][C]1N2[C](S)[N][N][C]2c3sccc3 |
| SMILES | S[C]1[N][N][C]([N@@]1[C]1[CH][CH][CH][C]([C]1C)F)C1=[CH][CH]=CS1 |
| Gibbs energy | -1555.170638 |
| Thermal correction to Energy | 0.22676 |
| Thermal correction to Enthalpy | 0.227704 |
| Thermal correction to Gibbs energy | 0.166294 |
