Abstract
This work is conducted to calculate the electronic properties of fulleropyrrolidine carbodithioic acid. This system is subjected to optimization and vibrational frequency calculations at wB3LYP/STO-3G. To minimize the computational time, the active part of the structure is recalculated at HF/321G*, HF/3-21G**, HF/6- 31G**, B3LYP/3-21G*, B3LYP/3-21G**, B3LYP/6-31G** and MP2/6-31G**. A comparison between active structure and total structure indicate a shift in the calculated bands. These may be attributed not only for the modification of the structure, but also for the effect of basis set.