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   162  
Energy 298.15K   148  
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   156  
HOMO-LUMO Energies HOMO energies   149  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  140  
Internal Coordinates bond lengths bond angles  140 
Products of moments of inertia moments of inertia  151 
Rotational Constants rotational constants  154 
Point Group  156 
Vibrations Vibrational Frequencies vibrations  149 
Vibrational Intensities  148 
Zero-point energies  149 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   135  
Dipole dipole  136 
Quadrupole quadrupole  130 
Polarizability polarizability  119 
Other results Spin   0  
Number of basis functions   23  
Diagnostics   2  
Conformations   1