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

All data (experiment and calculated) in the CCCBDB for C3H6S3 (Carbonotrithioic acid, dimethyl ester)

Other names
Carbonic acid, trithio-, dimethyl ester; Carbonotrithioic acid, dimethyl ester; Dimethyl trithiocarbonate; Dimethylester kyseliny trithiouhlicite; Trithiocarbonic acid dimethyl ester; dimethyl carbonotrithioate;
INChI
InChI=1/C3H6S3/c1-5-3(4)6-2/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   174  
Energy 298.15K   150  
Atomization Enthalpy 298.15K x145x
Atomization Enthalpy 0K  149 
Entropy (298.15K) entropy  146 
Entropy at any temperature   146  
Integrated Heat Capacity integrated heat capacity  146 
Heat Capacity (Cp) Heat capacity  146 
Nuclear Repulsion Energy   168  
HOMO-LUMO Energies HOMO energies   163  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  153  
Internal Coordinates bond lengths bond angles  153 
Products of moments of inertia moments of inertia  159 
Rotational Constants rotational constants  164 
Point Group  166 
Vibrations Vibrational Frequencies vibrations  158 
Vibrational Intensities  158 
Zero-point energies  158 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   143  
Dipole dipole  143 
Quadrupole quadrupole  139 
Polarizability polarizability  126 
Other results Spin   0  
Number of basis functions   4  
Diagnostics   3  
Conformations   1