采用Gaussian09软件,用密度泛函理论的B3LYP方法,在6-31G基组水平上优化了苄基硫代半卡巴腙的分子结构,得到了其稳定构型及其能量。在优化结构的基础上用Hartr ee-Fock(HF)/6-31G方法计算了该分子的红外光谱振动频率并绘制了红外光谱图,对图中各峰位进行了分析探讨,用同样的方法计算了该分子的核磁共振氢谱。 Using Gaussian09 software, the B3LYP method of density functional theory was used to optimize the molecular structure of benzyl thiocarbazone at 6-31G base level, and its stable configuration and energy were obtained. Based on the optimized structure, the infrared vibrational frequency of the molecule was calculated by Hartree ee-Fock (HF) / 6-31G method and the infrared spectrum was drawn. The peak positions in the figure were analyzed and discussed. In the same way The NMR spectrum of the molecule was calculated.