| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CC(=O)O[C@H]1[C@H](c2c(ccc(c2O)/C=C/C(=O)N3CCOCC3)OC1(C)C)[NH+]4CCOCC4 |
| Molar mass | 503.27573 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.96474 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.697634 |
| InChI | InChI=1/C27H39N2O7/c1-18(2)17-22(31)35-26-24(29-11-15-34-16-12-29)23-20(36-27(26,3)4)7-5-19(25(23)32)6-8-21(30)28-9-13-33-14-10-28/h5-8,18,24,26,29,32H,9-17H2,1-4H3/b8-6+/t24-,26-/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1677.189415 |
| Input SMILES | CC(CC(=O)O[C@H]1[C@@H]([NH+]2CCOCC2)c2c(OC1(C)C)ccc(c2O)/C=C/C(=O)N1CCOCC1)C |
| Number of orbitals | 618 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C27H39N2O7/c1-18(2)17-22(31)35-26-24(29-11-15-34-16-12-29)23-20(36-27(26,3)4)7-5-19(25(23)32)6-8-21(30)28-9-13-33-14-10-28/h5-8,18,24,26,29,32H,9-17H2,1-4H3/b8-6+/t24-,26-/m0/s1 |
| Total Energy | -1677.156185 |
| Entropy | 3.442428D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1677.155241 |
| Standard InChI Key | InChIKey=RFHZKBBBCYRIKM-PQGAWXBYSA-N |
| Final Isomeric SMILES | CC(C)CC(=O)O[C@H]1[C@@H]([NH]2CCOCC2)c3c(O)c(\C=C\C(=O)N4CCOCC4)ccc3OC1(C)C |
| SMILES | CC(CC(=O)O[C@H]1[C@@H]([NH]2CCOCC2)c2c(OC1(C)C)ccc(c2O)/C=C/C(=O)N1CCOCC1)C |
| Gibbs energy | -1677.257877 |
| Thermal correction to Energy | 0.730864 |
| Thermal correction to Enthalpy | 0.731808 |
| Thermal correction to Gibbs energy | 0.629172 |
