| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)S(=O)(=O)c1ccc(cc1)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(cc3)Cl)CCOC)[O-] |
| Molar mass | 477.08871 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.39738 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.44733 |
| InChI | InChI=1/C22H22ClN2O6S/c1-24(2)32(29,30)17-10-6-15(7-11-17)20(26)18-19(14-4-8-16(23)9-5-14)25(12-13-31-3)22(28)21(18)27/h4-11,19H,12-13H2,1-3H3/t19-/m1/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2260.484871 |
| Input SMILES | COCCN1[C@H](c2ccc(cc2)Cl)C(=C(C1=O)[O-])C(=O)c1ccc(cc1)S(=O)(=O)N(C)C |
| Number of orbitals | 532 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C22H22ClN2O6S/c1-24(2)32(29,30)17-10-6-15(7-11-17)20(26)18-19(14-4-8-16(23)9-5-14)25(12-13-31-3)22(28)21(18)27/h4-11,19H,12-13H2,1-3H3/t19-/m1/s1 |
| Total Energy | -2260.455786 |
| Entropy | 3.165856D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2260.454841 |
| Standard InChI Key | InChIKey=WSXZLEKJTTZLGX-LJQANCHMSA-N |
| Final Isomeric SMILES | COCCN1[C@H]([C]2[CH][CH][C](Cl)[CH][CH]2)[C](C(=O)[C]3[CH][CH][C]([CH][CH]3)[S]([O])(=O)N(C)C)C(=O)C1=O |
| SMILES | COCCN1[C@H]([C]2[CH][CH][C]([CH][CH]2)Cl)[C]([C](=O)C1=O)[C](=O)[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)N(C)C |
| Gibbs energy | -2260.549231 |
| Thermal correction to Energy | 0.476415 |
| Thermal correction to Enthalpy | 0.477359 |
| Thermal correction to Gibbs energy | 0.38297 |
