Table 5. Calculated Electronic and Thermal Energies, Dipole Moment (μ), Entropy, Enthalpy, and Heat Capacity of DEAE-Cellulose and Its Sulfates (1–4) at 298.15 K and 1 atm.
| DEAE-cellulose | DEAE-cellulose-Sul1 | DEAE-cellulose-Sul2 | DEAE-cellulose-Sul3 | DEAE-cellulose-Sul4 | |
|---|---|---|---|---|---|
| E (RB3LYP) (au) | –1438.7118 | –2224.3197 | –3009.8979 | –3795.4918 | –4581.0740 |
| μ (D) | 2.6675 | 11.3010 | 16.6194 | 11.0917 | 25.9006 |
| E (thermal) (kcal/mol) | 364.154 | 370.362 | 376.74 | 382.618 | 388.627 |
| enthalpy (kcal/mol) | 364.746 | 370.955 | 377.3393 | 383.2115 | 389.2199 |
| entropy (cal/mol K) | 200.780 | 221.631 | 247.252 | 277.407 | 301.696 |
| heat capacity (cal/mol K) | 116.228 | 133.365 | 149.837 | 168.483 | 187.011 |