| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)N(c3ccccc3S2)C(=O)CSc4nc5c(c(n4)C(F)(F)F)CCCC5 |
| Molar mass | 473.08434 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.61235 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.401303 |
| InChI | InChI=1/C23H18F3N3OS2/c24-23(25,26)21-14-7-1-2-8-15(14)27-22(28-21)31-13-20(30)29-16-9-3-5-11-18(16)32-19-12-6-4-10-17(19)29/h3-6,9-12H,1-2,7-8,13H2 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2212.647991 |
| Input SMILES | O=C(N1c2ccccc2Sc2c1cccc2)CSc1nc2CCCCc2c(n1)C(F)(F)F |
| Number of orbitals | 524 |
| Number of virtual orbitals | 402 |
| Standard InChI | InChI=1S/C23H18F3N3OS2/c24-23(25,26)21-14-7-1-2-8-15(14)27-22(28-21)31-13-20(30)29-16-9-3-5-11-18(16)32-19-12-6-4-10-17(19)29/h3-6,9-12H,1-2,7-8,13H2 |
| Total Energy | -2212.622866 |
| Entropy | 2.854905D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2212.621922 |
| Standard InChI Key | InChIKey=VYWUUHACXZPFCY-UHFFFAOYSA-N |
| Final Isomeric SMILES | FC(F)(F)[C]1[N][C]([N][C]2CCCC[C]12)SCC(=O)N3[C]4[CH][CH][CH][CH][C]4S[C]5[CH][CH][CH][CH][C]35 |
| SMILES | O=C(N1[C]2[CH][CH][CH][CH][C]2S[C]2[C]1[CH][CH][CH][CH]2)CS[C]1[N][C]2[C]([C]([N]1)C(F)(F)F)CCCC2 |
| Gibbs energy | -2212.707041 |
| Thermal correction to Energy | 0.426428 |
| Thermal correction to Enthalpy | 0.427372 |
| Thermal correction to Gibbs energy | 0.342253 |
