| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[NH+](CCCC)Cc1c(ccc2c1oc(c(c2=O)Oc3ccc(cc3)C(=O)OCCC)C)O |
| Molar mass | 496.26991 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.90813 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.679079 |
| InChI | InChI=1/C29H38NO6/c1-5-8-16-30(17-9-6-2)19-24-25(31)15-14-23-26(32)27(20(4)35-28(23)24)36-22-12-10-21(11-13-22)29(33)34-18-7-3/h10-15,30-31H,5-9,16-19H2,1-4H3 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1623.088316 |
| Input SMILES | CCCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2C[NH+](CCCC)CCCC)O |
| Number of orbitals | 616 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C29H38NO6/c1-5-8-16-30(17-9-6-2)19-24-25(31)15-14-23-26(32)27(20(4)35-28(23)24)36-22-12-10-21(11-13-22)29(33)34-18-7-3/h10-15,30-31H,5-9,16-19H2,1-4H3 |
| Total Energy | -1623.052783 |
| Entropy | 3.707630D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1623.051839 |
| Standard InChI Key | InChIKey=GEGLKEOTMVBCFE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCC[NH](CCCC)C[C]1[C](O)[CH][CH][C]2[C]1OC(=C(O[C]3[CH][CH][C]([CH][CH]3)C(=O)OCCC)C2=O)C |
| SMILES | CCCC[NH](C[C]1[C]([CH][CH][C]2[C]1OC(=C(C2=O)O[C]1[CH][CH][C]([CH][CH]1)C(=O)OCCC)C)O)CCCC |
| Gibbs energy | -1623.162382 |
| Thermal correction to Energy | 0.714612 |
| Thermal correction to Enthalpy | 0.715556 |
| Thermal correction to Gibbs energy | 0.605013 |
