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

using model chemistry: BLYP/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 BLYP/6-311G*
 hartrees
Energy at 0K-560.484352
Energy at 298.15K-560.484743
HF Energy-560.484352
Nuclear repulsion energy36.810069
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/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 310 309 24.03      

Unscaled Zero Point Vibrational Energy (zpe) 154.9 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 154.5 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/6-311G*
B
0.19691

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -1.499
S2 0.000 0.000 1.031

Atom - Atom Distances (Å)
  Na1 S2
Na12.5302
S22.5302

picture of Sodium sulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.569      
2 S -0.569      


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 -8.101 8.101
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.391 0.000 0.000
y 0.000 -23.152 0.000
z 0.000 0.000 -14.574
Traceless
 xyz
x -0.528 0.000 0.000
y 0.000 -6.170 0.000
z 0.000 0.000 6.698
Polar
3z2-r213.396
x2-y23.761
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.361 0.000 0.000
y 0.000 6.236 0.000
z 0.000 0.000 12.791


<r2> (average value of r2) Å2
<r2> 53.621
(<r2>)1/2 7.323