1Dept. of Chemistry, Shaheed Mangal Pandey Govt. Girls PG College, Meerut, U.P.
2Dept. of Physics, Shaheed Mangal Pandey Govt. Girls PG College, Meerut, U.P.
3Dept. of Physics, DAV College, Muzaffarnagar, U.P.
Quantum mechanical calculations of energies, geometries and thermodynamic parameters of 6-Amino-1,3-Dipropyl Uracil were carried out by using ab initio HF theory with 6-31+G(d,p) and 6-311++G(d,p) basis sets and density functional theory (DFT/B3LYP) with 631+G(d,p) basis set. The optimized geometrical parameters such as bond length, bond angles etc obtained by HF and DFT calculations are in good agreement with each other. The thermodynamic parameters such as total thermal energy, Enthalpy heat capacity, entropy have also been computed in the temperature range 200-1500 K by using the standard expressions under the rigid rotator harmonic oscillator approximation.
HF, DFT, 6-Amino-1, 3-Dipropyl Uracil etc
