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All results from a given calculation for NS (Mononitrogen monosulfide)

using model chemistry: LSDA/6-31G*

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/6-31G*
 hartrees
Energy at 0K-451.494967
Energy at 298.15K-451.494710
HF Energy-451.494967
Nuclear repulsion energy39.132607
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/6-31G*
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 1222 1200 10.87      

Unscaled Zero Point Vibrational Energy (zpe) 611.2 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 599.7 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/6-31G*
B
0.75468

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.461
N2 0.000 0.000 -1.054

Atom - Atom Distances (Å)
  S1 N2
S11.5145
N21.5145

picture of Mononitrogen monosulfide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.286      
2 N -0.286      


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 1.744 1.744
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.653 0.000 0.000
y 0.000 -18.593 0.000
z 0.000 0.000 -19.087
Traceless
 xyz
x 2.188 0.000 0.000
y 0.000 -0.723 0.000
z 0.000 0.000 -1.465
Polar
3z2-r2-2.929
x2-y21.941
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> 22.482
(<r2>)1/2 4.741