| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCN1[C@@H](/C(=C(/c2ccc(cc2)OC(C)C)\O)/C(=O)C1=O)c3ccc(cc3)OC(C)C |
| Molar mass | 495.2859 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.69615 |
| Number of basis functions | 618 |
| Zero Point Vibrational Energy | 0.692513 |
| InChI | InChI=1/C29H41N2O5/c1-7-30(8-2)17-18-31-26(21-9-13-23(14-10-21)35-19(3)4)25(28(33)29(31)34)27(32)22-11-15-24(16-12-22)36-20(5)6/h9-16,19-20,26,29-30,32,34H,7-8,17-18H2,1-6H3/b27-25+/t26-,29+/m1/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1603.223199 |
| Input SMILES | CC[NH+](CCN1[C@H](c2ccc(cc2)OC(C)C)/C(=C(/c2ccc(cc2)OC(C)C)\O)/C(=O)C1=O)CC |
| Number of orbitals | 618 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C29H41N2O5/c1-7-30(8-2)17-18-31-26(21-9-13-23(14-10-21)35-19(3)4)25(28(33)29(31)34)27(32)22-11-15-24(16-12-22)36-20(5)6/h9-16,19-20,26,29-30,32,34H,7-8,17-18H2,1-6H3/b27-25+/t26-,29+/m1/s1 |
| Total Energy | -1603.188295 |
| Entropy | 3.571491D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1603.187351 |
| Standard InChI Key | InChIKey=HXQFONMXQLEZNP-JLPGKTMRSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCN1[C@@H](O)C(=O)C(/[C@H]1c2ccc(OC(C)C)cc2)=C(O)\c3ccc(OC(C)C)cc3 |
| SMILES | CC[NH](CCN1[C@H](c2ccc(cc2)OC(C)C)/C(=C(/c2ccc(cc2)OC(C)C)\O)/C(=O)[C@@H]1O)CC |
| Gibbs energy | -1603.293835 |
| Thermal correction to Energy | 0.727417 |
| Thermal correction to Enthalpy | 0.728361 |
| Thermal correction to Gibbs energy | 0.621877 |
