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

using model chemistry: LSDA/cc-pVTZ

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 LSDA/cc-pVTZ
 hartrees
Energy at 0K-558.820624
Energy at 298.15K-558.821045
HF Energy-558.820624
Nuclear repulsion energy37.791162
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/cc-pVTZ
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 333 330 25.95      

Unscaled Zero Point Vibrational Energy (zpe) 166.6 cm-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 164.8 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/cc-pVTZ
B
0.20754

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 -1.460
S2 0.000 0.000 1.004

Atom - Atom Distances (Å)
  Na1 S2
Na12.4645
S22.4645

picture of Sodium sulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.358      
2 S -0.358      


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 -7.793 7.793
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.080 0.000 0.000
y 0.000 -22.404 0.000
z 0.000 0.000 -12.978
Traceless
 xyz
x -1.389 0.000 0.000
y 0.000 -6.375 0.000
z 0.000 0.000 7.764
Polar
3z2-r215.528
x2-y23.324
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 50.930
(<r2>)1/2 7.136