is it possible to calculate IV for such molecules

[anjana]

I was wondering if one could obtain the IV curves for the molecules shown in picture.  the molecules is optimized. If so how are the elctrodes and contact placed??

[kstokbro]

I would place the gold atoms on a gold(111) surface. To learn how to build the geometry follow:
http://www.quantumwise.com/publications/tutorials/builder/172-building-a-molecular-junction-au-dtb-au

You will most likely need larger electrodes, i.e may (4x4) or (5x5), you can check by repeating the system and measuring the distance to the next molecule.