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

using model chemistry: mPW1PW91/6-311G**

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 mPW1PW91/6-311G**
 hartrees
Energy at 0K-2475.380035
Energy at 298.15K-2475.379977
HF Energy-2475.380035
Nuclear repulsion energy134.196497
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 mPW1PW91/6-311G**
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 588 563 48.88      

Unscaled Zero Point Vibrational Energy (zpe) 294.0 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 281.3 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 mPW1PW91/6-311G**
B
0.18530

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

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 -1.346

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0190
S22.0190

picture of Germanium monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.291      
2 S -0.291      


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 2.449 2.449
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.411 0.000 0.000
y 0.000 -29.411 0.000
z 0.000 0.000 -32.218
Traceless
 xyz
x 1.404 0.000 0.000
y 0.000 1.404 0.000
z 0.000 0.000 -2.808
Polar
3z2-r2-5.615
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 4.173 0.000 0.000
y 0.000 4.173 0.000
z 0.000 0.000 10.339


<r2> (average value of r2) Å2
<r2> 62.434
(<r2>)1/2 7.902