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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-526.745409
Energy at 298.15K-526.746153
HF Energy-526.745409
Nuclear repulsion energy95.980184
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/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1278 1158 34.27 117.44 0.35 0.52
2 A' 772 699 5.94 13.08 0.18 0.30
3 A' 419 379 27.19 4.04 0.73 0.84

Unscaled Zero Point Vibrational Energy (zpe) 1234.5 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 1117.9 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/6-31G(2df,p)
ABC
1.53856 0.35500 0.28844

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.407 0.000
N2 1.345 -0.447 0.000
O3 -1.177 -0.423 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.59331.4402
N21.59332.5219
O31.44022.5219

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 112.375
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.477      
2 N -0.136      
3 O -0.341      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.663 1.558 0.000 1.694
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.796 -0.073 0.000
y -0.073 -22.854 0.000
z 0.000 0.000 -22.007
Traceless
 xyz
x -4.365 -0.073 0.000
y -0.073 1.548 0.000
z 0.000 0.000 2.818
Polar
3z2-r25.636
x2-y2-3.942
xy-0.073
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.033 0.047 0.000
y 0.047 3.252 0.000
z 0.000 0.000 2.586


<r2> (average value of r2) Å2
<r2> 44.143
(<r2>)1/2 6.644