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All results from a given calculation for GeS (Germanium monosulfide)

using model chemistry: TPSSh/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at TPSSh/aug-cc-pVQZ
 hartrees
Energy at 0K-2475.268794
Energy at 298.15K-2475.268731
HF Energy-2475.268794
Nuclear repulsion energy134.130066
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 TPSSh/aug-cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 580 580 41.44      

Unscaled Zero Point Vibrational Energy (zpe) 289.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 289.9 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 TPSSh/aug-cc-pVQZ
B
0.18511

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.673
S2 0.000 0.000 -1.347

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0200
S22.0200

picture of Germanium monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.227      
2 S -0.227      


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 2.116 2.116
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.291 0.000 0.000
y 0.000 6.291 0.000
z 0.000 0.000 10.849


<r2> (average value of r2) Å2
<r2> 62.334
(<r2>)1/2 7.895