| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)n2c(nnc2SCc3ccc(cc3)F)CNC(=O)Nc4ccc(cc4)C(F)(F)F |
| Molar mass | 515.1403 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.99033 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.461571 |
| InChI | InChI=1/C25H23F4N5OS/c1-16-2-12-21(13-3-16)34-22(32-33-24(34)36-15-17-4-8-19(26)9-5-17)14-30-23(35)31-20-10-6-18(7-11-20)25(27,28)29/h2-13,24,33H,14-15H2,1H3,(H2,30,31,35)/t24-/m1/s1/f/h30-31H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2100.886178 |
| Input SMILES | O=C(Nc1ccc(cc1)C(F)(F)F)NCc1nnc(n1c1ccc(cc1)C)SCc1ccc(cc1)F |
| Number of orbitals | 586 |
| Number of virtual orbitals | 453 |
| Standard InChI | InChI=1S/C25H23F4N5OS/c1-16-2-12-21(13-3-16)34-22(32-33-24(34)36-15-17-4-8-19(26)9-5-17)14-30-23(35)31-20-10-6-18(7-11-20)25(27,28)29/h2-13,24,33H,14-15H2,1H3,(H2,30,31,35)/t24-/m1/s1 |
| Total Energy | -2100.855274 |
| Entropy | 3.586685D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2100.854329 |
| Standard InChI Key | InChIKey=TXWAWUCYTKPUIX-XMMPIXPASA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)N2[C@@H](NN=C2CNC(=O)Nc3ccc(cc3)C(F)(F)F)SCc4ccc(F)cc4 |
| SMILES | O=C(Nc1ccc(cc1)C(F)(F)F)NCC1=NN[C@H](N1c1ccc(cc1)C)SCc1ccc(cc1)F |
| Gibbs energy | -2100.961266 |
| Thermal correction to Energy | 0.492475 |
| Thermal correction to Enthalpy | 0.493419 |
| Thermal correction to Gibbs energy | 0.386482 |
