Product calculations:

Step 1:

Now we need to calculate the optimal geometry, enthalpy, and Gibbs free energy for the products. This calculation is very similar to the reactants geometry optimization and frequency calculation.

Step 2:

Go ahead and try to set up the geometry optimization of CNH, and if you have trouble click here to see the proper form of the input file.

Step 3:

Extract the GSE, optimized geometry, enthalpy, and Gibbs free energy from the output file.

Step 4:

Visualize the geometry and the vibrations using Molekel.

Finally, let's look at what kind of parameters that we can calculate for these three data sets.