Molecular Structure Laboratory/Idealized Geometry Database/dimethylsulfoxide

Dimethylsulfoxide, C2H6OS



Symmetry: CS
Optimization program: Gaussian03
Level of theory: rpbe1pbe/6-311+G(d)
Date: March 15, 2010
Contributor: Ilia A. Guzei

FRAG command for the INS file, idealized molecular geometry presented with and without H atoms

FRAG 17
S1  4  0.442608  0.200115  0.000000
O1  3 -0.312244  1.500793  0.000000
C1  1 -0.234620 -0.801461  1.350630
H1  2 -1.321968 -0.839701  1.260144
H2  2  0.198734 -1.803596  1.327200
H3  2  0.037962 -0.304652  2.282013
C2  1 -0.234620 -0.801461 -1.350630
H4  2  0.198734 -1.803596 -1.327200
H5  2 -1.321968 -0.839701 -1.260144
H6  2  0.037962 -0.304652 -2.282013
FEND

or

FRAG 17
S1  4  0.442608  0.200115  0.000000
O1  3 -0.312244  1.500793  0.000000
C1  1 -0.234620 -0.801461  1.350630
C2  1 -0.234620 -0.801461 -1.350630  
FEND

Template for the molecule to be idealized (replace the coordinates as necessary)

AFIX 173
S1  4  0.442608  0.200115  0.000000 11.0  0.05
O1  3 -0.312244  1.500793  0.000000 11.0  0.05
C1  1 -0.234620 -0.801461  1.350630 11.0  0.05
H1  2  0.000000  0.000000  0.000000 11.0 -1.5
H2  2  0.000000  0.000000  0.000000 11.0 -1.5
H3  2  0.000000  0.000000  0.000000 11.0 -1.5
C2  1  0.000000  0.000000  0.000000 11.0  0.05
H4  2  0.000000  0.000000  0.000000 11.0 -1.5
H5  2  0.000000  0.000000  0.000000 11.0 -1.5
H6  2  0.000000  0.000000  0.000000 11.0 -1.5
AFIX 0

or

AFIX 173
S1  4  0.442608  0.200115  0.000000 11.0 0.05
O1  3 -0.312244  1.500793  0.000000 11.0 0.05
C1  1 -0.234620 -0.801461  1.350630 11.0 0.05
C2  1  0.000000  0.000000  0.000000 11.0 0.05
AFIX 0

Alternative representation of the geometry with restraints

N/A

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