| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)c1ccc(cc1)NS(=O)(=O)c2ccc(cc2)N |
| Molar mass | 477.15697 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.14977 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.51829 |
| InChI | InChI=1/C22H27N3O7S/c1-3-31-20(26)14-13-19(22(28)32-4-2)24-21(27)15-5-9-17(10-6-15)25-33(29,30)18-11-7-16(23)8-12-18/h5-12,19,25H,3-4,13-14,23H2,1-2H3,(H,24,27)/t19-/m0/s1/f/h24H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1933.20517 |
| Input SMILES | CCOC(=O)[C@@H](NC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)N)CCC(=O)OCC |
| Number of orbitals | 553 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C22H27N3O7S/c1-3-31-20(26)14-13-19(22(28)32-4-2)24-21(27)15-5-9-17(10-6-15)25-33(29,30)18-11-7-16(23)8-12-18/h5-12,19,25H,3-4,13-14,23H2,1-2H3,(H,24,27)/t19-/m0/s1 |
| Total Energy | -1933.173381 |
| Entropy | 3.502398D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1933.172437 |
| Standard InChI Key | InChIKey=YLQMYYCUKORWFN-IBGZPJMESA-N |
| Final Isomeric SMILES | CCOC(=O)CC[C@H](NC(=O)[C]1[CH][CH][C]([CH][CH]1)N[S](=O)(=O)[C]2[CH][CH][C](N)[CH][CH]2)C(=O)OCC |
| SMILES | CCOC(=O)[C@@H](NC(=O)[C]1[CH][CH][C]([CH][CH]1)NS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)N)CCC(=O)OCC |
| Gibbs energy | -1933.276861 |
| Thermal correction to Energy | 0.550079 |
| Thermal correction to Enthalpy | 0.551023 |
| Thermal correction to Gibbs energy | 0.446599 |
