| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1Oc2coc-3c(c(=O)ccc3c2O)C[NH+]4CCOCC4 |
| Molar mass | 408.23861 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.85127 |
| Number of basis functions | 503 |
| Zero Point Vibrational Energy | 0.596722 |
| InChI | InChI=1/C22H34NO6/c1-2-27-18-5-3-4-6-19(18)29-20-14-28-22-15(21(20)25)7-8-17(24)16(22)13-23-9-11-26-12-10-23/h14,16,18-19,22-23,25H,2-13H2,1H3/t16-,18+,19-,22-/m1/s1 |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1355.674523 |
| Input SMILES | CCOc1ccccc1Oc1coc2-c(c1O)ccc(=O)c2C[NH+]1CCOCC1 |
| Number of orbitals | 503 |
| Number of virtual orbitals | 393 |
| Standard InChI | InChI=1S/C22H34NO6/c1-2-27-18-5-3-4-6-19(18)29-20-14-28-22-15(21(20)25)7-8-17(24)16(22)13-23-9-11-26-12-10-23/h14,16,18-19,22-23,25H,2-13H2,1H3/t16-,18+,19-,22-/m1/s1 |
| Total Energy | -1355.648298 |
| Entropy | 2.937649D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1355.647354 |
| Standard InChI Key | InChIKey=HLHGCLNBXFMEIY-ITBLURSFSA-N |
| Final Isomeric SMILES | CCO[C@H]1CCCC[C@H]1OC2=CO[C@H]3[C@H](C[NH]4CCOCC4)C(=O)CCC3=C2O |
| SMILES | CCO[C@H]1CCCC[C@H]1OC1=CO[C@@H]2C(=C1O)CCC(=O)[C@H]2C[NH]1CCOCC1 |
| Gibbs energy | -1355.73494 |
| Thermal correction to Energy | 0.622948 |
| Thermal correction to Enthalpy | 0.623892 |
| Thermal correction to Gibbs energy | 0.536305 |
