| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCC[C@@H](C(=O)NCS(=O)(=O)c1ccc(cc1)C)N(C)C(=O)Cc2cccc(c2Cl)Cl |
| Molar mass | 512.13033 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.9389 |
| Number of basis functions | 567 |
| Zero Point Vibrational Energy | 0.549966 |
| InChI | InChI=1/C24H30Cl2N2O4S/c1-4-5-6-10-21(28(3)22(29)15-18-8-7-9-20(25)23(18)26)24(30)27-16-33(31,32)19-13-11-17(2)12-14-19/h7-9,11-14,21H,4-6,10,15-16H2,1-3H3,(H,27,30)/t21-/m0/s1/f/h27H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2650.554228 |
| Input SMILES | CCCCC[C@H](N(C(=O)Cc1cccc(c1Cl)Cl)C)C(=O)NCS(=O)(=O)c1ccc(cc1)C |
| Number of orbitals | 567 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C24H30Cl2N2O4S/c1-4-5-6-10-21(28(3)22(29)15-18-8-7-9-20(25)23(18)26)24(30)27-16-33(31,32)19-13-11-17(2)12-14-19/h7-9,11-14,21H,4-6,10,15-16H2,1-3H3,(H,27,30)/t21-/m0/s1 |
| Total Energy | -2650.521367 |
| Entropy | 3.529230D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2650.520423 |
| Standard InChI Key | InChIKey=NNKQDXXCZXTYBA-NRFANRHFSA-N |
| Final Isomeric SMILES | CCCCC[C@H](N(C)C(=O)C[C]1[CH][CH][CH][C](Cl)[C]1Cl)C(=O)NC[S]([O])([O])[C]2[CH][CH][C](C)[CH][CH]2 |
| SMILES | CCCCC[C@H](N(C(=O)C[C]1[CH][CH][CH][C]([C]1Cl)Cl)C)C(=O)NC[S]([O])([O])[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -2650.625647 |
| Thermal correction to Energy | 0.582827 |
| Thermal correction to Enthalpy | 0.583771 |
| Thermal correction to Gibbs energy | 0.478547 |
