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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CH3SOCH3 (Dimethyl sulfoxide)

Other names
A 10846; Deltan; Demasorb; Demavet; Demeso; Demsodrox; Dermasorb; Dimethyl Sulfoxide; Dimethyl sulfoxixde; Dimethyl Sulphoxide; Dimethyl sulpoxide; Dimexide; Dipirartril-tropico; DMS 70; DMS 90; DMSO; Dolicur; Doligur; Domoso; Dromisol; Durasorb; Gamasol 90; Hyadur; Infiltrina; M 176; Methane, sulfinylbis-; Methyl sulfoxide; Methylsulfinylmethane; NSC-763; Rimso 50; Somipront; SQ 9453; SQ 9453 roxyethane; Sulfinylbis[Methane]; Syntexan; Topsym; (methylsulfinyl)methane;
INChI
InChI=1/C2H6OS/c1-4(2)3/h1-2H3

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   230  
Energy 298.15K   183  
Atomization Enthalpy 298.15K x177x
Atomization Enthalpy 0K  193 
Entropy (298.15K) entropy  165 
Entropy at any temperature   165  
Integrated Heat Capacity integrated heat capacity  165 
Heat Capacity (Cp) Heat capacity  165 
Nuclear Repulsion Energy   202  
HOMO-LUMO Energies HOMO energies   97  
Barriers to Internal Rotation internal rotation  9 
Geometries Cartesians x183  
Internal Coordinates bond lengths bond angles x183x
Products of moments of inertia moments of inertia x181x
Rotational Constants rotational constants x186x
Point Group  194 
Vibrations Vibrational Frequencies vibrations x175x
Vibrational Intensities  174 
Zero-point energies  175 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole x161x
Quadrupole quadrupole  101 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1