Vibrational Spectroscopic Studies of Tenofovir Using Density Functional Theory Method

Table 7

The calculated thermodynamic parameters of tenofovir.

Parameter	B3LYP/6-311++G(d,p)	B3LYP/6-31G(d,p)	B3PW91/6-31G(d,p)
Total energy (a.u)	−1267.50	−1267.25	−1266.851702
Zero-point energy (Kcal/Mol)	158.540	160.017	160.67362
	0.6560	0.7940	0.8079
Rotational constants (GHz)	0.1625	0.1463	0.1466
	0.1537	0.1368	0.1373
Entropy
Total	150.214	146.784	146.812
Translational	42.862	42.862	42.862
Rotational	34.239	34.269	34.246
Vibrational	73.113	69.653	69.702
Dipole moment (Debye)	2.3152	1.5973	1.6778
HOMO (eV)	−6.27	−5.94	−6.04
LUMO (eV)	−0.95	−0.51	−0.57
Energy gap (eV)	5.31	5.43	5.46