For energy balance around a burner, use the Gibbs reactor model in Aspen-plus to find the adiabatic flame temperature for any fuel gas composition and air mix. This also predicts the NOx if these components have been defined- no stochiometry is needed. Then cool the hot stream as required to fit the energy balance around the process (heat losses, reactions, flue gas, steam generation, etc).
Despite all competition, John Zink is still the best in the business, even here in South Africa. Just yesterday I found out that Koch-Glitsch uses John Zink for all their CFD modeling- i.e. John Zink is alot more than just sales of combustion equipment.
best wishes always,
sshep