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

using model chemistry: LSDA/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 LSDA/6-31G
 hartrees
Energy at 0K-2469.487396
Energy at 298.15K-2469.487301
HF Energy-2469.487396
Nuclear repulsion energy130.669220
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 LSDA/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 535 524 23.86      

Unscaled Zero Point Vibrational Energy (zpe) 267.5 cm-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 262.1 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 LSDA/6-31G
B
0.17568

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Ge1 0.000 0.000 0.691
S2 0.000 0.000 -1.382

Atom - Atom Distances (Å)
  Ge1 S2
Ge12.0735
S22.0735

picture of Germanium monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Ge 0.305      
2 S -0.305      


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 2.376 2.376
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.543 0.000 0.000
y 0.000 -29.543 0.000
z 0.000 0.000 -33.961
Traceless
 xyz
x 2.209 0.000 0.000
y 0.000 2.209 0.000
z 0.000 0.000 -4.418
Polar
3z2-r2-8.836
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 3.382 0.000 0.000
y 0.000 3.382 0.000
z 0.000 0.000 10.536


<r2> (average value of r2) Å2
<r2> 65.231
(<r2>)1/2 8.077