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

using model chemistry: ROMP2/6-31G(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 ROMP2/6-31G(2df,p)
 hartrees
Energy at 0K-527.280584
Energy at 298.15K-527.281318
HF Energy-526.720180
Nuclear repulsion energy95.893173
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 ROMP2/6-31G(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' 1236 1236 0.00      
2 A' 972 972 0.00      
3 A' 357 357 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1282.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1282.8 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 ROMP2/6-31G(2df,p)
ABC
2.02754 0.32696 0.28156

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.355 0.000
N2 1.398 -0.293 0.000
O3 -1.224 -0.455 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.54131.4675
N21.54132.6269
O31.46752.6269

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 121.617
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.617      
2 N -0.209      
3 O -0.408      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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> 45.017
(<r2>)1/2 6.709