| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)S(=O)(=O)c1cc(ccc1Cl)C(=O)N2C[C@@H](Oc3c2cccc3)C(=O)N(C)C |
| Molar mass | 479.12817 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.49317 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.499288 |
| InChI | InChI=1/C22H26ClN3O5S/c1-5-25(6-2)32(29,30)20-13-15(11-12-16(20)23)21(27)26-14-19(22(28)24(3)4)31-18-10-8-7-9-17(18)26/h7-13,19H,5-6,14H2,1-4H3/t19-/m1/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2242.315696 |
| Input SMILES | CCN(S(=O)(=O)c1cc(ccc1Cl)C(=O)N1C[C@@H](Oc2c1cccc2)C(=O)N(C)C)CC |
| Number of orbitals | 540 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C22H26ClN3O5S/c1-5-25(6-2)32(29,30)20-13-15(11-12-16(20)23)21(27)26-14-19(22(28)24(3)4)31-18-10-8-7-9-17(18)26/h7-13,19H,5-6,14H2,1-4H3/t19-/m1/s1 |
| Total Energy | -2242.285929 |
| Entropy | 3.182090D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2242.284985 |
| Standard InChI Key | InChIKey=FAHTUTXOWOXIJX-LJQANCHMSA-N |
| Final Isomeric SMILES | CCN(CC)[S]([O])(=O)[C]1[CH][C]([CH][CH][C]1Cl)C(=O)N2C[C@@H](O[C]3[CH][CH][CH][CH][C]23)C(=O)N(C)C |
| SMILES | CCN([S@@]([O])(=O)[C]1[CH][C]([CH][CH][C]1Cl)C(=O)N1C[C@@H](O[C]2[C]1[CH][CH][CH][CH]2)[C]([N](C)C)=O)CC |
| Gibbs energy | -2242.379859 |
| Thermal correction to Energy | 0.529055 |
| Thermal correction to Enthalpy | 0.53 |
| Thermal correction to Gibbs energy | 0.435125 |
