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

using model chemistry: ROMP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-527.386678
Energy at 298.15K-527.387413
HF Energy-526.797274
Nuclear repulsion energy96.235401
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/Def2TZVPP
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' 1233 1233 0.00      
2 A' 986 986 0.00      
3 A' 355 355 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1286.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1286.8 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/Def2TZVPP
ABC
1.99550 0.33144 0.28423

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.358 0.000
N2 1.389 -0.294 0.000
O3 -1.215 -0.459 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.53441.4645
N21.53442.6090
O31.46452.6090

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 120.894
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.783      
2 N -0.264      
3 O -0.519      


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> 44.944
(<r2>)1/2 6.704