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The abundance of glycine (Gly), the simplest amino acid, in meteorites leadsus to the next question about its extraterrestrial origin. However, astronomershave not yet found glycine signature in interstellar medium. Laboratorymicrowave spectroscopy experiments report the most stable Gly conformer has adipole moment of 4.5 - 5.45 Debye. Theoretical calculations, so far performedonly with Gaussian basis functions, has predicted a dipole moment of about 1Debye. This discrepancy has baffled astronomers. We study the energetics ofglycine and its isomers and conformers via plane-wave density functional theorycalculations. The geometric structures of the isomers and their conformers areidentified, along with their relative stability and their dipole moment. In thecase of glycine, we obtain the most stable conformer with a dipole moment of5.76 Debye, close to the microwave spectroscopy experiments. If the plane waveenergy cutoff is reduced to a lower value (~400 eV) on purpose, the energyordering reverses to the case with Gaussian basis calculations.

A New Energy Ordering of Gas Phase Glycine and the Dipole Moment via Plane-wave Density Functional Theory Calculations