| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1c2ccc3c(c2)OCO3)C)C(=O)COC(=O)CNC(=O)c4cc(cc(c4)OC)OC |
| Molar mass | 494.16892 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.35413 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.527547 |
| InChI | InChI=1/C26H28N2O8/c1-15-7-21(16(2)28(15)18-5-6-23-24(10-18)36-14-35-23)22(29)13-34-25(30)12-27-26(31)17-8-19(32-3)11-20(9-17)33-4/h5-11,16,21H,12-14H2,1-4H3,(H,27,31)/t16-,21-/m1/s1/f/h27H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1706.978566 |
| Input SMILES | COc1cc(OC)cc(c1)C(=O)NCC(=O)OCC(=O)c1cc(n(c1C)c1ccc2c(c1)OCO2)C |
| Number of orbitals | 592 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C26H28N2O8/c1-15-7-21(16(2)28(15)18-5-6-23-24(10-18)36-14-35-23)22(29)13-34-25(30)12-27-26(31)17-8-19(32-3)11-20(9-17)33-4/h5-11,16,21H,12-14H2,1-4H3,(H,27,31)/t16-,21-/m1/s1 |
| Total Energy | -1706.945602 |
| Entropy | 3.573537D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1706.944658 |
| Standard InChI Key | InChIKey=AEZPCIILWWVQPA-IIBYNOLFSA-N |
| Final Isomeric SMILES | COc1cc(OC)cc(c1)C(=O)NCC(=O)OCC(=O)[C@@H]2C=C(C)N([C@@H]2C)c3ccc4OCOc4c3 |
| SMILES | COc1cc(OC)cc(c1)C(=O)NCC(=O)OCC(=O)[C@@H]1C=C(N([C@@H]1C)c1ccc2c(c1)OCO2)C |
| Gibbs energy | -1707.051203 |
| Thermal correction to Energy | 0.560511 |
| Thermal correction to Enthalpy | 0.561455 |
| Thermal correction to Gibbs energy | 0.454909 |
