. 2022 Jan 28;23(3):1508. doi: 10.3390/ijms23031508

Table 1.

Thermodynamic parameters of the optimized structures of the keto-oxime, keto-hydroxylamine, and hydroxyl-oxime tautomers of molnupiravir, obtained by using the DFT/B3LYP/6-311++G(d,p) method.

Thermodynamic Parameter	Keto-oxime	Keto-hydroxylamine	Hydroxyl-oxime
Self-consistent field energy (a.u.)	−1197.962	−1197.951	−1197.922
Total energy (thermal) (kcal mol⁻¹)	225.112	224.768	224.572
Electronic energy (thermal) (kcal mol⁻¹)	0.000	0.000	0.000
Translational energy (thermal) (kcal mol⁻¹)	0.889	0.889	0.889
Rotational energy (thermal) (kcal mol⁻¹)	0.889	0.889	0.889
Vibrational energy (thermal) (kcal mol⁻¹)	223.335	222.990	222.794
Total heat capacity (thermal) (cal mol⁻¹ K⁻¹)	85.340	84.962	86.088
Electronic heat capacity (thermal) (cal mol⁻¹ K⁻¹)	0.000	0.000	0.000
Translational heat capacity (thermal) (cal mol⁻¹ K⁻¹)	2.981	2.981	2.981
Rotational heat capacity (thermal) (cal mol⁻¹ K⁻¹)	2.981	2.981	2.981
Vibrational heat capacity (thermal) (cal mol⁻¹ K⁻¹)	79.379	79.001	80.127
Total entropy (thermal) (cal mol⁻¹ K⁻¹)	164.370	163.370	165.868
Electronic entropy (thermal) (cal mol⁻¹ K⁻¹)	0.000	0.000	0.000
Translational entropy (thermal) (cal mol⁻¹ K⁻¹)	43.269	43.269	43.269
Rotational entropy (thermal) (cal mol⁻¹ K⁻¹)	35.425	35.425	35.428
Vibrational entropy (thermal) (cal mol⁻¹ K⁻¹)	85.676	84.677	87.170
Zero-point vibrational energy (thermal) (kcal mol⁻¹)	210.837	210.592	210.174
Rotational constants (GHz)
A	0.38535	0.39715	0.41586
B	0.12511	0.12266	0.11980
C	0.10302	0.10192	0.09932