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

using model chemistry: M06-2X/cc-pVDZ

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 M06-2X/cc-pVDZ
 hartrees
Energy at 0K-2475.183404
Energy at 298.15K-2475.183357
HF Energy-2475.183404
Nuclear repulsion energy134.118674
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 M06-2X/cc-pVDZ
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 608 608 47.08      

Unscaled Zero Point Vibrational Energy (zpe) 303.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 303.8 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 M06-2X/cc-pVDZ
B
0.18508

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVDZ

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
Ge12.0201
S22.0201

picture of Germanium monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.304      
2 S -0.304      


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 2.290 2.290
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.327 0.000 0.000
y 0.000 -29.327 0.000
z 0.000 0.000 -32.556
Traceless
 xyz
x 1.614 0.000 0.000
y 0.000 1.614 0.000
z 0.000 0.000 -3.229
Polar
3z2-r2-6.458
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 4.318 0.000 0.000
y 0.000 4.318 0.000
z 0.000 0.000 9.410


<r2> (average value of r2) Å2
<r2> 62.520
(<r2>)1/2 7.907