| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1F)NC(=O)CSCCCCCCSCC(=O)Nc2cc(ccc2F)F)F |
| Molar mass | 488.12153 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.94869 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.465828 |
| InChI | InChI=1/C22H24F4N2O2S2/c23-15-5-7-17(25)19(11-15)27-21(29)13-31-9-3-1-2-4-10-32-14-22(30)28-20-12-16(24)6-8-18(20)26/h5-8,11-12H,1-4,9-10,13-14H2,(H,27,29)(H,28,30)/f/h27-28H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2298.027774 |
| Input SMILES | O=C(Nc1cc(F)ccc1F)CSCCCCCCSCC(=O)Nc1cc(F)ccc1F |
| Number of orbitals | 536 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C22H24F4N2O2S2/c23-15-5-7-17(25)19(11-15)27-21(29)13-31-9-3-1-2-4-10-32-14-22(30)28-20-12-16(24)6-8-18(20)26/h5-8,11-12H,1-4,9-10,13-14H2,(H,27,29)(H,28,30) |
| Total Energy | -2297.996473 |
| Entropy | 3.561731D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2297.995529 |
| Standard InChI Key | InChIKey=PMNUCTQZDWPSDS-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C](F)[C]([CH]1)NC(=O)CSCCCCCCSCC(=O)N[C]2[CH][C](F)[CH][CH][C]2F |
| SMILES | O=C(N[C]1[CH][C]([CH][CH][C]1F)F)CSCCCCCCSCC(=O)N[C]1[CH][C]([CH][CH][C]1F)F |
| Gibbs energy | -2298.101722 |
| Thermal correction to Energy | 0.497129 |
| Thermal correction to Enthalpy | 0.498074 |
| Thermal correction to Gibbs energy | 0.391881 |
