DFT simulation of vibrational properties of adenine adsorbed on gold surface: The effect of periodic boundary conditions

► Vibrational properties of adenine adsorbed on Au(1 0 0) were simulated. ► Different computational approaches were used to calculate the Hessian matrix. ► Differences between frequencies on three computational models are less than 30 cm−1. ► Periodic boundary conditions lead to significant changes at low frequencies. ► The point-like defect on the surface leads to important modification at low frequencies.