return to home page

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

All data (experiment and calculated) in the CCCBDB for MgS (magnesium sulfide)

Other names
Magnesium sulfide; Magnesium sulfide (MgS);
INChI
InChI=1/Mg.S

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 x    
Energy 0K   242  
Energy 298.15K   208  
Atomization Enthalpy 298.15K x199x
Atomization Enthalpy 0K x208x
Entropy (298.15K) entropy x187x
Entropy at any temperature   187  
Integrated Heat Capacity integrated heat capacity x187x
Heat Capacity (Cp) Heat capacity x187x
Nuclear Repulsion Energy   212  
HOMO-LUMO Energies HOMO energies   195  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x201  
Internal Coordinates bond lengths bond angles x201x
Products of moments of inertia moments of inertia x205x
Rotational Constants rotational constants x209x
Point Group  214 
Vibrations Vibrational Frequencies vibrations x210x
Vibrational Intensities  190 
Zero-point energies x210x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   143  
Dipole dipole  145 
Quadrupole quadrupole  136 
Polarizability polarizability  130 
Other results Spin   10  
Number of basis functions   5  
Diagnostics   5  
Conformations   1