| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c[nH+]c(cc1OCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)C[S@](=O)C3=NC4=CSCC4=N3 |
| Molar mass | 506.04316 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.9533 |
| Number of basis functions | 531 |
| Zero Point Vibrational Energy | 0.350225 |
| InChI | InChI=1/C20H14F6N3O2S2/c21-19(22,23)12-3-11(4-13(5-12)20(24,25)26)7-31-15-1-2-27-14(6-15)10-33(30)18-28-16-8-32-9-17(16)29-18/h1-6,8,27H,7,9-10H2/t33-/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2469.636053 |
| Input SMILES | O=[S@](C1=NC2=CSCC2=N1)Cc1[nH+]ccc(c1)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |
| Number of orbitals | 531 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C20H14F6N3O2S2/c21-19(22,23)12-3-11(4-13(5-12)20(24,25)26)7-31-15-1-2-27-14(6-15)10-33(30)18-28-16-8-32-9-17(16)29-18/h1-6,8,27H,7,9-10H2/t33-/m0/s1 |
| Total Energy | -2469.608935 |
| Entropy | 3.236223D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2469.607991 |
| Standard InChI Key | InChIKey=HCVALWWOTFCTSW-XIFFEERXSA-N |
| Final Isomeric SMILES | [O][S@@](C[C]1[CH][C]([CH][CH]N1)OC[C]2[CH][C]([CH][C]([CH]2)C(F)(F)F)C(F)(F)F)C3=N[C]4[CH]SC[C]4[N]3 |
| SMILES | [O][S@](C1=N[C]2[C]([N]1)CS[CH]2)C[C]1[CH][C]([CH][CH][NH]1)OC[C]1[CH][C]([CH][C]([CH]1)C(F)(F)F)C(F)(F)F |
| Gibbs energy | -2469.704479 |
| Thermal correction to Energy | 0.377343 |
| Thermal correction to Enthalpy | 0.378287 |
| Thermal correction to Gibbs energy | 0.281799 |
