Author : A. Gawad, Shathaa
journal of kerbala university,
2016, Volume 12, Issue 1, Pages 31-37
In the present work , the adoption of the program (Gaussian 09) to use the method of calculation the total (Ab initio of method) according to the Hartree – Fock method (RHF) , for the purpose of the expense of dimensional geometric ( lengths and angles bond) when the geometry of a balanced, functions thermodynamic, some physical properties, charges for Anesthesia [ Thiazol derivative] mono & bicyclic compounds.
The results study Heat formation(ΔHf0 (in kJ/mole) by using (semi-empirical method PM3 model in MOPAC) for these molecules and the results showed that the compound C7H8N2O3S(B) has less value which means high thermal stability than the other’s.
Calculation results have shown that the compound C7H6N2O2S9(D) is more activity because it has the lower value of ΔE and hardness ɳ and has high value of (Ѡ Electrophilicity) .
Also the results have shown that the compound C7H8N2O3S(B) has highest value of thermodynamic functions (E0 , H0 , G0 , A0 , CV , CP ,S0) The difference in results come according to the difference of substituted groups. The calculations were held in Karbala university.