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

using model chemistry: HSEh1PBE/6-31G**

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 HSEh1PBE/6-31G**
 hartrees
Energy at 0K-2472.737139
Energy at 298.15K-2472.737085
HF Energy-2472.737139
Nuclear repulsion energy134.402028
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 HSEh1PBE/6-31G**
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 599 571 44.81      

Unscaled Zero Point Vibrational Energy (zpe) 299.2 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 285.6 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 HSEh1PBE/6-31G**
B
0.18586

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

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
Ge12.0159
S22.0159

picture of Germanium monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.130      
2 S -0.130      


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 2.114 2.114
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.335 0.000 0.000
y 0.000 -29.335 0.000
z 0.000 0.000 -31.701
Traceless
 xyz
x 1.183 0.000 0.000
y 0.000 1.183 0.000
z 0.000 0.000 -2.366
Polar
3z2-r2-4.731
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 4.367 0.000 0.000
y 0.000 4.367 0.000
z 0.000 0.000 9.842


<r2> (average value of r2) Å2
<r2> 62.162
(<r2>)1/2 7.884