Günay, NerginTamer, O.;, ve diğer.2021-01-312021-01-312020Revista Mexicana de F ́ısica66(6) 749–7602074-1812https://doi.org/10.31349/RevMexFis.66.749In this present methodical study, besed on the density functional theory (DFT), the first-principles calculations have been employed suc-cessfully to study the structural and electronic properties ofN-acetyl-DL-methionine (C7H13NO3S) which is a derivative of DL-methioninewhich is also known as DL-2-amino-4-methyl-thiobutanoic acid. Optimized molecular structure, vibrational frequencies, and also13C and1H NMR chemical shift values of the title compound are provided in a detailed manner by using B3LYP and HSEH1PBE functionals byapplying 6-311++G(d,p) basis set for calculations using Gaussian 09W program. The comparison of the calculated values with the experi-mental values provides important information about the title compound. Besides the electronic properties (UV-Vis calculations) of the titlecompound, such as HOMO-LUMO energy values and energy gap, absorption wavelengths, oscillator strengths, were performed basing onthe optimized structure in the gas phase. Moreover, the molecular electrostatic potential surface, dipole moment, nonlinear optical properties,linear polarizabilities, and first hyperpolarizabilities and chemical parameters have also been studieenN-Acetyl-DL-methionineIRNMRDFTNonlinear opticArticle10.31349/RevMexFis.66.7492-s2.0-85101806277N/AWOS:000588312000004Q3