return to home page

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

All data (experiment and calculated) in the CCCBDB for CH6N4S (Carbonothioic dihydrazide)

Other names
1,3-Diamino-2-Thiourea; Carbohydrazide, thio-; Carbonothioic dihydrazide; Hydrazinecarbohydrazonothioic acid; TCH; Thiocarbazide; Thiocarbohydrazide; Thiocarbonic dihydrazide; Thiocarbonohydrazide; USAF ek-7372; dihydrazinylmethanethial;
INChI
InChI=1/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)

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   149  
Atomization Enthalpy 298.15K x145x
Atomization Enthalpy 0K  148 
Entropy (298.15K) entropy  142 
Entropy at any temperature   142  
Integrated Heat Capacity integrated heat capacity  142 
Heat Capacity (Cp) Heat capacity  142 
Nuclear Repulsion Energy   168  
HOMO-LUMO Energies HOMO energies   162  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  151  
Internal Coordinates bond lengths bond angles  150 
Products of moments of inertia moments of inertia  162 
Rotational Constants rotational constants  166 
Point Group  168 
Vibrations Vibrational Frequencies vibrations  160 
Vibrational Intensities  159 
Zero-point energies  160 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   142  
Dipole dipole  143 
Quadrupole quadrupole  135 
Polarizability polarizability  127 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   2  
Conformations   1