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

using model chemistry: M06-2X/TZVP

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/TZVP
 hartrees
Energy at 0K-405.690014
Energy at 298.15K-405.689946
HF Energy-405.690014
Nuclear repulsion energy11.693650
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/TZVP
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 575 544 101.01      

Unscaled Zero Point Vibrational Energy (zpe) 287.6 cm-1
Scaled (by 0.9462) Zero Point Vibrational Energy (zpe) 272.2 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 M06-2X/TZVP
B
0.62099

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.829
S2 0.000 0.000 0.343

Atom - Atom Distances (Å)
  Li1 S2
Li12.1722
S22.1722

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/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Li 0.534      
2 S -0.534      


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 -7.300 7.300
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.885 0.000 0.000
y 0.000 -15.578 0.000
z 0.000 0.000 -3.340
Traceless
 xyz
x -9.426 0.000 0.000
y 0.000 -4.465 0.000
z 0.000 0.000 13.891
Polar
3z2-r227.782
x2-y2-3.307
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.115 0.000 0.000
y 0.000 2.448 0.000
z 0.000 0.000 5.204


<r2> (average value of r2) Å2
<r2> 19.790
(<r2>)1/2 4.449