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All results from a given calculation for LiS (Lithium monosulfide)

using model chemistry: M06-2X/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at M06-2X/6-311G**
 hartrees
Energy at 0K-405.695912
Energy at 298.15K-405.695841
HF Energy-405.695912
Nuclear repulsion energy11.797849
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/6-311G**
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 570 570 96.09      

Unscaled Zero Point Vibrational Energy (zpe) 284.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 284.9 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/6-311G**
B
0.63210

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.813
S2 0.000 0.000 0.340

Atom - Atom Distances (Å)
  Li1 S2
Li12.1530
S22.1530

picture of Lithium monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.510      
2 S -0.510      


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 -7.314 7.314
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.521 0.000 0.000
y 0.000 -15.927 0.000
z 0.000 0.000 -4.038
Traceless
 xyz
x -9.539 0.000 0.000
y 0.000 -4.147 0.000
z 0.000 0.000 13.686
Polar
3z2-r227.371
x2-y2-3.594
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.469 0.000 0.000
y 0.000 3.215 0.000
z 0.000 0.000 5.979


<r2> (average value of r2) Å2
<r2> 19.931
(<r2>)1/2 4.464