| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)n2c(nnc2SCc3ccccc3C)CNC(=O)Nc4cccc(c4)C(F)(F)F |
| Molar mass | 511.16537 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.9321 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.499959 |
| InChI | InChI=1/C26H26F3N5OS/c1-17-10-12-22(13-11-17)34-23(32-33-25(34)36-16-19-7-4-3-6-18(19)2)15-30-24(35)31-21-9-5-8-20(14-21)26(27,28)29/h3-14,25,33H,15-16H2,1-2H3,(H2,30,31,35)/t25-/m1/s1/f/h30-31H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2041.03075 |
| Input SMILES | O=C(Nc1cccc(c1)C(F)(F)F)NCc1nnc(n1c1ccc(cc1)C)SCc1ccccc1C |
| Number of orbitals | 592 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C26H26F3N5OS/c1-17-10-12-22(13-11-17)34-23(32-33-25(34)36-16-19-7-4-3-6-18(19)2)15-30-24(35)31-21-9-5-8-20(14-21)26(27,28)29/h3-14,25,33H,15-16H2,1-2H3,(H2,30,31,35)/t25-/m1/s1 |
| Total Energy | -2040.999161 |
| Entropy | 3.624149D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2040.998217 |
| Standard InChI Key | InChIKey=HOJAQICMWPUXFF-RUZDIDTESA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)N2[C@@H](NN=C2CNC(=O)Nc3cccc(c3)C(F)(F)F)SCc4ccccc4C |
| SMILES | O=C(Nc1cccc(c1)C(F)(F)F)NCC1=NN[C@H](N1c1ccc(cc1)C)SCc1ccccc1C |
| Gibbs energy | -2041.106271 |
| Thermal correction to Energy | 0.531547 |
| Thermal correction to Enthalpy | 0.532491 |
| Thermal correction to Gibbs energy | 0.424438 |
