| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(c1cc(nc(n1)SCc2ccc(o2)C(=O)NCCN3CCOCC3)C(F)(F)F)C4CCCCC4 |
| Molar mass | 527.2178 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.491 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.60224 |
| InChI | InChI=1/C24H32F3N5O3S/c1-31(17-5-3-2-4-6-17)21-15-20(24(25,26)27)29-23(30-21)36-16-18-7-8-19(35-18)22(33)28-9-10-32-11-13-34-14-12-32/h7-8,15,17H,2-6,9-14,16H2,1H3,(H,28,33)/f/h28H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2119.540324 |
| Input SMILES | CN(c1nc(SCc2ccc(o2)C(=O)NCCN2CCOCC2)nc(c1)C(F)(F)F)C1CCCCC1 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C24H32F3N5O3S/c1-31(17-5-3-2-4-6-17)21-15-20(24(25,26)27)29-23(30-21)36-16-18-7-8-19(35-18)22(33)28-9-10-32-11-13-34-14-12-32/h7-8,15,17H,2-6,9-14,16H2,1H3,(H,28,33) |
| Total Energy | -2119.507648 |
| Entropy | 3.599329D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2119.506704 |
| Standard InChI Key | InChIKey=CUGZSYNWDDSXAN-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN([C]1[CH][C]([N][C]([N]1)SCc2oc(cc2)C(=O)NCCN3CCOCC3)C(F)(F)F)C4CCCCC4 |
| SMILES | O=C(C1=[CH][CH]=C(O1)CS[C]1[N][C]([CH][C]([N]1)C(F)(F)F)N(C1CCCCC1)C)NCCN1CCOCC1 |
| Gibbs energy | -2119.614018 |
| Thermal correction to Energy | 0.634916 |
| Thermal correction to Enthalpy | 0.63586 |
| Thermal correction to Gibbs energy | 0.528546 |
