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All results from a given calculation for GeS2 (Germanium disulfide)

using model chemistry: PBEPBE/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at PBEPBE/3-21G
 hartrees
Energy at 0K-2858.769413
Energy at 298.15K-2858.769010
HF Energy-2858.769413
Nuclear repulsion energy291.910857
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at PBEPBE/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 423 419 0.00      
2 Σu 586 581 46.23      
3 Πu 48 48 4.10      
3 Πu 48 48 4.10      

Unscaled Zero Point Vibrational Energy (zpe) 552.9 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 547.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at PBEPBE/3-21G
B
0.06045

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.000
S2 0.000 0.000 2.088
S3 0.000 0.000 -2.088

Atom - Atom Distances (Å)
  Ge1 S2 S3
Ge12.08842.0884
S22.08844.1767
S32.08844.1767

picture of Germanium disulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 Ge1 S3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.647      
2 S -0.324      
3 S -0.324      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -43.448 0.000 0.000
y 0.000 -43.448 0.000
z 0.000 0.000 -51.155
Traceless
 xyz
x 3.853 0.000 0.000
y 0.000 3.853 0.000
z 0.000 0.000 -7.706
Polar
3z2-r2-15.413
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.953 0.000 0.000
y 0.000 3.953 0.000
z 0.000 0.000 17.680


<r2> (average value of r2) Å2
<r2> 168.300
(<r2>)1/2 12.973