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

using model chemistry: BLYP/3-21G*

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 BLYP/3-21G*
 hartrees
Energy at 0K-2463.577185
Energy at 298.15K-2463.577088
HF Energy-2463.577185
Nuclear repulsion energy131.246804
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 BLYP/3-21G*
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 534 530 29.64      

Unscaled Zero Point Vibrational Energy (zpe) 266.9 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 265.2 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 BLYP/3-21G*
B
0.17724

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.688
S2 0.000 0.000 -1.376

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0643
S22.0643

picture of Germanium monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.176      
2 S -0.176      


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 1.966 1.966
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.526 0.000 0.000
y 0.000 -29.526 0.000
z 0.000 0.000 -31.630
Traceless
 xyz
x 1.052 0.000 0.000
y 0.000 1.052 0.000
z 0.000 0.000 -2.105
Polar
3z2-r2-4.209
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 4.051 0.000 0.000
y 0.000 4.051 0.000
z 0.000 0.000 9.839


<r2> (average value of r2) Å2
<r2> 64.336
(<r2>)1/2 8.021