CCL:G: What settings should I use in G09W to prevent the breaking of a
bond?
- From: "gabriela arias"
<gabriela.arias:-:yorkmail.cuny.edu>
- Subject: CCL:G: What settings should I use in G09W to prevent the
breaking of a bond?
- Date: Mon, 22 Jul 2013 20:06:25 -0400
Sent to CCL by: "gabriela arias" [gabriela.arias-*-yorkmail.cuny.edu]
Hello everyone:
I am doing an optimization and frequency calculation in Gaussian09 to obtain the
Raman and Infrared spectra of cysteine. In the output, the bond between the
thiol group and the adjacent carbon is broken, which is wrong. What can I do to
prevent this bond from breaking? These are the settings that I am using:
%nprocshared=2
# opt=tight freq=raman b3lyp/6-311+g geom=connectivity
Title Card Required
-1 1
C -2.18907515 2.08528252 -2.35362466
C -2.51526953 1.22134909 -1.12122202
O -2.82257852 1.77040643 -0.03142030
N -0.74900832 2.37936285 -2.37861038
H -0.23470752 1.52307575 -2.42622442
H -0.53719378 2.94035858 -3.17887183
O -2.46894955 -0.20480359 -1.21525919
C -2.57949898 1.32244966 -3.63317742
H -2.02919712 0.40622247 -3.68412445
H -2.35285743 1.92271509 -4.48945717
H -2.73937700 3.00150971 -2.30267762
C -4.08814042 1.01436550 -3.60700190
H -4.35940892 0.48434527 -4.49604181
H -4.63844227 1.93059270 -3.55605487
S -4.46517029 0.01579310 -2.18253651
H -5.74849515 -0.24627848 -2.16027033
1 2 1.0 4 1.0 8 1.0 11 1.0
2 3 2.0 7 1.0
3
4 5 1.0 6 1.0
5
6
7
8 9 1.0 10 1.0 12 1.0
9
10
11
12 13 1.0 14 1.0 15 1.0
13
Best regards and thanks for your help,
Gabriela