From: Synthesis, characterization, X-ray structure, computational studies, and bioassay of novel compounds combining thiophene and benzimidazole or 1,2,4-triazole moieties
Parameter
2a
2b
E (a.u.)
−4063.8089
−4063.8145
ZPVE (a. u.)
0.3423
0.3437
S (cal mol−1 K−1)
182.2
182.5
∆G (kcal/mol)
−3.2919
0.0000
μ (Debye)
4.95
5.95
% POP
0.4
99.6