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All results from a given calculation for NaS (Sodium sulfide)

using model chemistry: M06-2X/3-21G*

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/3-21G*
 hartrees
Energy at 0K-557.531227
Energy at 298.15K-557.531635
HF Energy-557.531227
Nuclear repulsion energy37.635114
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/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 325 308 28.23      

Unscaled Zero Point Vibrational Energy (zpe) 162.6 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 154.0 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/3-21G*
B
0.20583

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -1.466
S2 0.000 0.000 1.008

Atom - Atom Distances (Å)
  Na1 S2
Na12.4747
S22.4747

picture of Sodium sulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.514      
2 S -0.514      


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 -8.420 8.420
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.047 0.000 0.000
y 0.000 -18.632 0.000
z 0.000 0.000 -13.233
Traceless
 xyz
x -6.114 0.000 0.000
y 0.000 -0.992 0.000
z 0.000 0.000 7.107
Polar
3z2-r214.213
x2-y2-3.415
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.584 0.000 0.000
y 0.000 4.853 0.000
z 0.000 0.000 7.925


<r2> (average value of r2) Å2
<r2> 51.144
(<r2>)1/2 7.152