| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)NC(=O)C(=C(SCc2ccc(cc2)F)SCc3ccc(cc3)F)C#N |
| Molar mass | 466.09851 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.95003 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.42135 |
| InChI | InChI=1/C25H20F2N2OS2/c1-17-3-2-4-22(13-17)29-24(30)23(14-28)25(31-15-18-5-9-20(26)10-6-18)32-16-19-7-11-21(27)12-8-19/h2-13H,15-16H2,1H3,(H,29,30)/f/h29H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2135.577161 |
| Input SMILES | N#CC(=C(SCc1ccc(cc1)F)SCc1ccc(cc1)F)C(=O)Nc1cccc(c1)C |
| Number of orbitals | 528 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C25H20F2N2OS2/c1-17-3-2-4-22(13-17)29-24(30)23(14-28)25(31-15-18-5-9-20(26)10-6-18)32-16-19-7-11-21(27)12-8-19/h2-13H,15-16H2,1H3,(H,29,30) |
| Total Energy | -2135.548317 |
| Entropy | 3.379775D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2135.547372 |
| Standard InChI Key | InChIKey=VZIXCAVQVAKNDY-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)NC(=O)C(C#N)=C(SC[C]2[CH][CH][C](F)[CH][CH]2)SC[C]3[CH][CH][C](F)[CH][CH]3 |
| SMILES | N#C/C(=C(\SC[C]1[CH][CH][C]([CH][CH]1)F)/SC[C]1[CH][CH][C]([CH][CH]1)F)/C(=O)N[C]1[CH][CH][CH][C]([CH]1)C |
| Gibbs energy | -2135.64814 |
| Thermal correction to Energy | 0.450194 |
| Thermal correction to Enthalpy | 0.451138 |
| Thermal correction to Gibbs energy | 0.35037 |
