| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1[C@H](C(=C(C1=O)[O-])C(=O)c2cccc(c2)OCCC)c3ccc(c(c3)OC)OCC(C)C |
| Molar mass | 494.25426 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.0665 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.647797 |
| InChI | InChI=1/C29H36NO6/c1-6-8-14-30-26(20-12-13-23(24(17-20)34-5)36-18-19(3)4)25(28(32)29(30)33)27(31)21-10-9-11-22(16-21)35-15-7-2/h9-13,16-17,19,26H,6-8,14-15,18H2,1-5H3/t26-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1622.132374 |
| Input SMILES | CCCCN1C(=O)C(=C([C@@H]1c1ccc(c(c1)OC)OCC(C)C)C(=O)c1cccc(c1)OCCC)[O-] |
| Number of orbitals | 612 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C29H36NO6/c1-6-8-14-30-26(20-12-13-23(24(17-20)34-5)36-18-19(3)4)25(28(32)29(30)33)27(31)21-10-9-11-22(16-21)35-15-7-2/h9-13,16-17,19,26H,6-8,14-15,18H2,1-5H3/t26-/m0/s1 |
| Total Energy | -1622.096854 |
| Entropy | 3.701895D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1622.095909 |
| Standard InChI Key | InChIKey=LNYWTVKAMUBTRK-SANMLTNESA-N |
| Final Isomeric SMILES | CCCCN1[C@@H]([C]2[CH][CH][C](OCC(C)C)[C]([CH]2)OC)[C](C(=O)[C]3[CH][CH][CH][C]([CH]3)OCCC)C(=O)C1=O |
| SMILES | CCCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][CH][C]([CH]2)OCCC)[C@@H]1[C]1[CH][CH][C]([C]([CH]1)OC)OCC(C)C)=O |
| Gibbs energy | -1622.206281 |
| Thermal correction to Energy | 0.683317 |
| Thermal correction to Enthalpy | 0.684262 |
| Thermal correction to Gibbs energy | 0.57389 |
