Comparision of Molecular Geometry Based On Ab Initio (HF) and DFT (B3LYP) and Thermodynamic Parameters of 2-Amino- 4-Methoxy-6-Methyl Pyrimidine

Abstract

Theoretical geometric parameters (bond lengths, bond angles and dihedral angle ) were calculated using ab initio Hartree Fock (HF) and density functional B3LYP method with 6-31+G (d, p) and 6-31++G(d,p) basis set. Thermodynamic parameters such as total energy,zero-point energy, rotational constants dipole moment, thermal energy, specific heat and entropy of 2-amino-4-methoxy-6-methyl pyrimidine are calculated. The plots of thermodynamic parameters have been given in following paper.