| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccccc1Sc4ccc(c3cc(N2CCOCC2)ncn3)cc4C(F)(F)F |
| Molar mass | 459.15922 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.38133 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.479316 |
| InChI | InChI=1/C24H24F3N3OS/c1-16(2)18-5-3-4-6-21(18)32-22-8-7-17(13-19(22)24(25,26)27)20-14-23(29-15-28-20)30-9-11-31-12-10-30/h3-8,13-16H,9-12H2,1-2H3 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1856.392955 |
| Input SMILES | CC(c1ccccc1Sc1ccc(cc1C(F)(F)F)c1ncnc(c1)N1CCOCC1)C |
| Number of orbitals | 532 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C24H24F3N3OS/c1-16(2)18-5-3-4-6-21(18)32-22-8-7-17(13-19(22)24(25,26)27)20-14-23(29-15-28-20)30-9-11-31-12-10-30/h3-8,13-16H,9-12H2,1-2H3 |
| Total Energy | -1856.366021 |
| Entropy | 2.994734D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1856.365077 |
| Standard InChI Key | InChIKey=SQLPKVCMRLUBJT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)[C]1[CH][CH][CH][CH][C]1S[C]2[CH][CH][C]([CH][C]2C(F)(F)F)[C]3[CH][C]([N][CH][N]3)N4CCOCC4 |
| SMILES | CC([C]1[CH][CH][CH][CH][C]1S[C]1[CH][CH][C]([CH][C]1C(F)(F)F)[C]1[N][CH][N][C]([CH]1)N1CCOCC1)C |
| Gibbs energy | -1856.454365 |
| Thermal correction to Energy | 0.50625 |
| Thermal correction to Enthalpy | 0.507194 |
| Thermal correction to Gibbs energy | 0.417906 |
