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

using model chemistry: B3LYP/6-31+G**

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 B3LYP/6-31+G**
 hartrees
Energy at 0K-2473.227315
Energy at 298.15K-2473.227252
HF Energy-2473.227315
Nuclear repulsion energy133.994628
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 B3LYP/6-31+G**
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 583 562 45.89      

Unscaled Zero Point Vibrational Energy (zpe) 291.4 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 281.0 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 B3LYP/6-31+G**
B
0.18474

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.674
S2 0.000 0.000 -1.348

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0220
S22.0220

picture of Germanium monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.155      
2 S -0.155      


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 2.212 2.212
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.731 0.000 0.000
y 0.000 -29.731 0.000
z 0.000 0.000 -32.278
Traceless
 xyz
x 1.273 0.000 0.000
y 0.000 1.273 0.000
z 0.000 0.000 -2.546
Polar
3z2-r2-5.093
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 4.871 0.000 0.000
y 0.000 4.871 0.000
z 0.000 0.000 10.726


<r2> (average value of r2) Å2
<r2> 62.711
(<r2>)1/2 7.919