From owner-chemistry@ccl.net Fri Feb  3 05:42:05 2006
From: "George V Papamokos me00109]_[cc.uoi.gr" <owner-chemistry]*[server.ccl.net>
To: CCL
Subject: CCL:G: working with charges
Message-Id: <-30767-060203051212-884-c6ALrj/CA4OxMQHqHT4q1A]*[server.ccl.net>
X-Original-From: "George V Papamokos" <me00109|a|cc.uoi.gr>


Sent to CCL by: "George V Papamokos" [me00109###cc.uoi.gr]
Dear cclers,
Iam currently working with charged oligopeptides. These peptides are multiply charged  (positive and negative charges) resulting to a total charge either positive or negative. 
in the input of gaussian software i can give the total charge of the molecule but how do I know that this is distributed as it should be?
For example, an oxygen is connected with a single bond with a carbon atom and it carries a -1 charge. Two nitrogens are also connencted with two other  Carbon atoms and they  carry a +1 charge each. Total charge -1. I declare the total charge in the first lines of the input (1 1 ) but how do I know that the charges are correctly distributed to the proper atoms?
Is it just a matter of bond distances?



Thank you in advance.

George Papamokos