WebMO Job Summary
513586: N3(-1) azide, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
N
3
(1-)
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-164.213094864 Hartree
ZPE
0.011095 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-164.199381 Hartree
Enthalpy
-164.198437 Hartree
Free Energy
-164.222549 Hartree
C
v
6.864 cal/mol-K
Entropy
50.748 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (526626)
CPU time
13.8 sec
Geometry Sequence Energies
Step
Energy
0
-164.192427098
1
-164.212969327
2
-164.213094864
3
-164.213094864
4
-164.213094864
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
12.7390619
0.42492936563
c
12.7390619
0.42492936563
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PIU
671.3067
22.6760
2
PIU
671.3067
22.6760
3
SGG
1365.1267
0.0000
4
SGU
2162.3345
682.7460
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1.