Electron Charge Density Distribution from X-Ray Diffraction Study of the 4-Methoxybenzenecarbothioamide Compound

Table 5

Components of the dipolar moment of the charge distribution from the point charge models (AM1 and B3LYP/6-31G*) and comparison with the components derived from experimental electron density (multipolar refinement).

Methods	Models	𝜇𝑥	𝜇𝑦	𝜇𝑧	𝜇 (Debye)
X-Ray experiment	Multipolar refinement	−2.1064	1.5995	1.5281	3.0546
Semiempirical	AM1	−1.2175	1.3216	1.3220	2.2308
Ab initio	B3LYP/6-31G*	−2.4646	2.2520	1.8834	3.8332