Journal of Theoretical Chemistry

Research Article

Structural, Electronic, and Vibrational Properties of Isoniazid and Its Derivative N-Cyclopentylidenepyridine-4-carbohydrazide: A Quantum Chemical Study

Table 9

Polarizability and hyper polarizability of isoniazid and N-cyclopentylidenepyridine-4-carbohydrazide (CPPC) by (B3LYP)/LANL2DZ methods.
 IsoniazidN-Cyclopentylidenepyridine-4-carbohydrazide
 LANL2DZ6-311 G (d, p)LANL2DZ6-311 G (d, p)
Polarizability    
  −54.4243−53.1504−87.0159−86.5468
  −13.9175−11.31198.25306.5995
  −57.0302−56.9567−96.2129−95.0135
  0.00072.93394.63414.0900
  −58.4664−57.4167−88.0328−87.9161
  0.00062.86021.02890.8897
  56.640355.8412 90.420589.8254
Hyper polarizability    
  104.616092.6426−133.3584−99.8131
  −9.7260−11.325250.457140.4792
  −5.2048−2.4771−9.9876−5.2677
  −28.2262−20.4938−30.0106−21.2944
  0.00264.0365−0.0107−0.6537
  0.00298.96206.79055.7162
  13.606811.5672−9.3808−4.2219
  −3.0727−2.33321.36782.3214
  −0.00012.65411.39520.9832
  −0.0020−3.870412.437610.8998
  total120.2335115.5787154.1308111.5623