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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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 mPW1PW91/aug-cc-pVTZ
 hartrees
Energy at 0K-2475.467504
Energy at 298.15K-2475.467448
HF Energy-2475.467504
Nuclear repulsion energy134.424086
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 mPW1PW91/aug-cc-pVTZ
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 591 566 45.79      

Unscaled Zero Point Vibrational Energy (zpe) 295.5 cm-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 283.1 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 mPW1PW91/aug-cc-pVTZ
B
0.18592

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.672
S2 0.000 0.000 -1.344

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0156
S22.0156

picture of Germanium monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.333      
2 S -0.333      


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 2.227 2.227
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.377 0.000 0.000
y 0.000 -29.377 0.000
z 0.000 0.000 -31.656
Traceless
 xyz
x 1.140 0.000 0.000
y 0.000 1.140 0.000
z 0.000 0.000 -2.279
Polar
3z2-r2-4.559
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 6.241 0.000 0.000
y 0.000 6.241 0.000
z 0.000 0.000 10.687


<r2> (average value of r2) Å2
<r2> 62.156
(<r2>)1/2 7.884