From owner-chemistry@ccl.net Fri Aug  8 17:38:01 2008
From: "Hamdy Saad El Sheshtawy h.elsheshtawy~~jacobs-university.de" <owner-chemistry%server.ccl.net>
To: CCL
Subject: CCL: thermodynamic calculations
Message-Id: <-37524-080808101843-15559-iVy4L0k3XofCT/NNBFGWSQ%server.ccl.net>
X-Original-From: "Hamdy Saad El Sheshtawy" <h.elsheshtawy%a%jacobs-university.de>
Date: Fri, 8 Aug 2008 10:18:39 -0400


Sent to CCL by: "Hamdy Saad El Sheshtawy" [h.elsheshtawy ~ jacobs-university.de]
Dear all,
I am doing some calculations on the transition state optemizations and I want to calculate the entropy from the thermodynamics outputs. can any one tell me how to calculate the entropy the enthalby and the free energy.
best
Hamdy