| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)C(=O)CN(/N=C/N(CC(=O)c1ccccc1)C=O)S(=O)(=O)C2(CCCCC2)O |
| Molar mass | 465.19336 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.7272 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.561726 |
| InChI | InChI=1/C22H31N3O6S/c1-21(2,3)20(28)15-25(32(30,31)22(29)12-8-5-9-13-22)23-16-24(17-26)14-19(27)18-10-6-4-7-11-18/h4,6-7,10-11,16-17,29H,5,8-9,12-15H2,1-3H3/b23-16+ |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1860.528038 |
| Input SMILES | O=CN(CC(=O)c1ccccc1)/C=N/N(S(=O)(=O)C1(O)CCCCC1)CC(=O)C(C)(C)C |
| Number of orbitals | 546 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C22H31N3O6S/c1-21(2,3)20(28)15-25(32(30,31)22(29)12-8-5-9-13-22)23-16-24(17-26)14-19(27)18-10-6-4-7-11-18/h4,6-7,10-11,16-17,29H,5,8-9,12-15H2,1-3H3/b23-16+ |
| Total Energy | -1860.497459 |
| Entropy | 3.285695D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1860.496515 |
| Standard InChI Key | InChIKey=QDZGQPVOBQXQDW-XQNSMLJCSA-N |
| Final Isomeric SMILES | CC(C)(C)C(=O)CN(/N=C/N(CC(=O)[C]1[CH][CH][CH][CH][CH]1)C=O)[S]([O])(=O)C2(O)CCCCC2 |
| SMILES | O=CN(CC(=O)[C]1[CH][CH][CH][CH][CH]1)/C=N/N([S@@]([O])(=O)C1(O)CCCCC1)CC(=O)C(C)(C)C |
| Gibbs energy | -1860.594478 |
| Thermal correction to Energy | 0.592305 |
| Thermal correction to Enthalpy | 0.593249 |
| Thermal correction to Gibbs energy | 0.495286 |
