| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(cc1Cl)Cl)S(=O)(=O)[N-]c2ccc3c(c2)OCC(C(=O)N3CCC(C)C)(C)C |
| Molar mass | 497.10686 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.56282 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.504455 |
| InChI | InChI=1/C23H27Cl2N2O4S/c1-14(2)8-9-27-19-7-6-16(11-20(19)31-13-23(4,5)22(27)28)26-32(29,30)21-10-15(3)17(24)12-18(21)25/h6-7,10-12,14H,8-9,13H2,1-5H3 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2610.974036 |
| Input SMILES | CC(CCN1c2ccc(cc2OCC(C1=O)(C)C)[N-]S(=O)(=O)c1cc(C)c(cc1Cl)Cl)C |
| Number of orbitals | 546 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C23H27Cl2N2O4S/c1-14(2)8-9-27-19-7-6-16(11-20(19)31-13-23(4,5)22(27)28)26-32(29,30)21-10-15(3)17(24)12-18(21)25/h6-7,10-12,14H,8-9,13H2,1-5H3 |
| Total Energy | -2610.943917 |
| Entropy | 3.223646D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2610.942972 |
| Standard InChI Key | InChIKey=NRHSFXWFCZBVFQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([C](Cl)[CH][C]1Cl)[S]([O])([O])[N][C]2[CH][CH][C]3[C]([CH]2)OCC(C)(C)C(=O)N3CCC(C)C |
| SMILES | CC(CCN1[C]2[CH][CH][C]([CH][C]2OCC(C1=O)(C)C)[N][S]([O])([O])[C]1[CH][C]([C]([CH][C]1Cl)Cl)C)C |
| Gibbs energy | -2611.039085 |
| Thermal correction to Energy | 0.534575 |
| Thermal correction to Enthalpy | 0.535519 |
| Thermal correction to Gibbs energy | 0.439407 |
