{"title":"Comparision of Molecular Geometry Based On Ab Initio (HF) and DFT (B3LYP) and Thermodynamic Parameters of 2-Amino- 4-Methoxy-6-Methyl Pyrimidine","authors":"L. Kumar, J. Chaudhary","doi":"10.9790/4861-0903038588","DOIUrl":null,"url":null,"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.","PeriodicalId":14502,"journal":{"name":"IOSR Journal of Applied Physics","volume":"28 1","pages":"30-33"},"PeriodicalIF":0.0000,"publicationDate":"2017-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"IOSR Journal of Applied Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.9790/4861-0903038588","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
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.