| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cccc(c1)C(=O)C2=C(C(=O)N([C@H]2c3ccc(cc3)C(=O)OC)CCN4CCOCC4)[O-] |
| Molar mass | 493.19748 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.05751 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.567888 |
| InChI | InChI=1/C27H29N2O7/c1-3-36-21-6-4-5-20(17-21)24(30)22-23(18-7-9-19(10-8-18)27(33)34-2)29(26(32)25(22)31)12-11-28-13-15-35-16-14-28/h4-10,17,23H,3,11-16H2,1-2H3/t23-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1671.733207 |
| Input SMILES | CCOc1cccc(c1)C(=O)C1=C([O-])C(=O)N([C@H]1c1ccc(cc1)C(=O)OC)CCN1CCOCC1 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C27H29N2O7/c1-3-36-21-6-4-5-20(17-21)24(30)22-23(18-7-9-19(10-8-18)27(33)34-2)29(26(32)25(22)31)12-11-28-13-15-35-16-14-28/h4-10,17,23H,3,11-16H2,1-2H3/t23-/m0/s1 |
| Total Energy | -1671.701401 |
| Entropy | 3.430958D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1671.700457 |
| Standard InChI Key | InChIKey=YAQKSEKVBBCBSY-QHCPKHFHSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][C]([CH]1)C(=O)[C]2[C@H]([C]3[CH][CH][C]([CH][CH]3)C(=O)OC)N(CCN4CCOCC4)C(=O)C2=O |
| SMILES | CCO[C]1[CH][CH][CH][C]([CH]1)[C]([C]1[C](=O)C(=O)N([C@H]1[C]1[CH][CH][C]([CH][CH]1)C(=O)OC)CCN1CCOCC1)=O |
| Gibbs energy | -1671.802751 |
| Thermal correction to Energy | 0.599694 |
| Thermal correction to Enthalpy | 0.600638 |
| Thermal correction to Gibbs energy | 0.498344 |
