| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CSCC[C@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)NC(=O)c2ccccc2Cl |
| Molar mass | 486.08278 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.71876 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.434178 |
| InChI | InChI=1/C21H21ClF2N2O5S/c1-32-11-10-16(26-19(28)13-6-2-3-7-14(13)22)20(29)30-12-18(27)25-15-8-4-5-9-17(15)31-21(23)24/h2-9,16,21H,10-12H2,1H3,(H,25,27)(H,26,28)/t16-/m1/s1/f/h25-26H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2346.169136 |
| Input SMILES | CSCC[C@H](C(=O)OCC(=O)Nc1ccccc1OC(F)F)NC(=O)c1ccccc1Cl |
| Number of orbitals | 530 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C21H21ClF2N2O5S/c1-32-11-10-16(26-19(28)13-6-2-3-7-14(13)22)20(29)30-12-18(27)25-15-8-4-5-9-17(15)31-21(23)24/h2-9,16,21H,10-12H2,1H3,(H,25,27)(H,26,28)/t16-/m1/s1 |
| Total Energy | -2346.139131 |
| Entropy | 3.426866D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2346.138187 |
| Standard InChI Key | InChIKey=JSGFJYODMVZJBJ-MRXNPFEDSA-N |
| Final Isomeric SMILES | CSCC[C@@H](NC(=O)[C]1[CH][CH][CH][CH][C]1Cl)C(=O)OCC(=O)N[C]2[CH][CH][CH][CH][C]2OC(F)F |
| SMILES | CSCC[C@H](C(=O)OCC(=O)N[C]1[CH][CH][CH][CH][C]1OC(F)F)NC(=O)[C]1[CH][CH][CH][CH][C]1Cl |
| Gibbs energy | -2346.240359 |
| Thermal correction to Energy | 0.464182 |
| Thermal correction to Enthalpy | 0.465127 |
| Thermal correction to Gibbs energy | 0.362955 |
