| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C(Cc1ccc(cc1)Oc2ccc(cc2)N(CCO)CCO)(C(=O)OCC)NC(=O)C |
| Molar mass | 502.23152 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.93453 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.624053 |
| InChI | InChI=1/C26H34N2O8/c1-4-34-24(32)26(27-19(3)31,25(33)35-5-2)18-20-6-10-22(11-7-20)36-23-12-8-21(9-13-23)28(14-16-29)15-17-30/h6-13,29-30H,4-5,14-18H2,1-3H3,(H,27,31)/f/h27H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1711.556861 |
| Input SMILES | OCCN(c1ccc(cc1)Oc1ccc(cc1)CC(C(=O)OCC)(C(=O)OCC)NC(=O)C)CCO |
| Number of orbitals | 608 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C26H34N2O8/c1-4-34-24(32)26(27-19(3)31,25(33)35-5-2)18-20-6-10-22(11-7-20)36-23-12-8-21(9-13-23)28(14-16-29)15-17-30/h6-13,29-30H,4-5,14-18H2,1-3H3,(H,27,31) |
| Total Energy | -1711.520594 |
| Entropy | 3.803555D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1711.51965 |
| Standard InChI Key | InChIKey=RHNCVGAQRHVYNX-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)C(C[C]1[CH][CH][C]([CH][CH]1)O[C]2[CH][CH][C]([CH][CH]2)N(CCO)CCO)(NC(C)=O)C(=O)OCC |
| SMILES | OCCN([C]1[CH][CH][C]([CH][CH]1)O[C]1[CH][CH][C]([CH][CH]1)CC(C(=O)OCC)(C(=O)OCC)NC(=O)C)CCO |
| Gibbs energy | -1711.633053 |
| Thermal correction to Energy | 0.66032 |
| Thermal correction to Enthalpy | 0.661264 |
| Thermal correction to Gibbs energy | 0.547861 |
