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All results from a given calculation for NSO (sulfinyl amidogen)

using model chemistry: HF/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at HF/SDD
 hartrees
Energy at 0K-526.537366
Energy at 298.15K-526.537900
HF Energy-526.537366
Nuclear repulsion energy89.675257
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 HF/SDD
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 1079 972 0.96 90.44 0.34 0.51
2 A' 543 489 37.73 24.00 0.63 0.78
3 A' 351 316 38.28 9.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 986.5 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 888.2 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 HF/SDD
ABC
1.33981 0.31368 0.25417

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.443 0.000
N2 1.409 -0.255 0.000
O3 -1.233 -0.663 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.57241.6563
N21.57242.6730
O31.65632.6730

picture of sulfinyl amidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 S1 O3 111.743
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.994      
2 N -0.311      
3 O -0.683      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.579 2.833 0.000 3.243
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.347 -1.315 0.000
y -1.315 -24.581 0.000
z 0.000 0.000 -22.594
Traceless
 xyz
x -6.759 -1.315 0.000
y -1.315 1.889 0.000
z 0.000 0.000 4.871
Polar
3z2-r29.741
x2-y2-5.765
xy-1.315
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.719 0.106 0.000
y 0.106 2.846 0.000
z 0.000 0.000 1.642


<r2> (average value of r2) Å2
<r2> 49.306
(<r2>)1/2 7.022