WebMO Job Summary
556275: H2O3N(+1) OH-protonated nitric acid Cs, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
H
2
NO
3
(1+)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-281.158747252 Hartree
ZPE
0.035304 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-281.117837 Hartree
Enthalpy
-281.116893 Hartree
Free Energy
-281.151687 Hartree
C
v
16.601 cal/mol-K
Entropy
73.229 cal/mol-K
Dipole Moment
1.2359 Debye
Server
batch (569338)
CPU time
94.2 sec
Geometry Sequence Energies
Step
Energy
0
-281.158747252
1
-281.158747252
2
-281.158747252
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.07600
0.40281200136
b
6.92771
0.23108353179
c
4.41219
0.14717481652
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
94.0958
24.3824
2
A'
171.5920
175.5872
3
A"
254.6751
8.4585
4
A'
311.5493
144.0223
5
A"
538.1878
27.9484
6
A'
567.5747
254.6673
7
A'
619.8004
8.6630
8
A'
1408.2544
49.4189
9
A'
1685.2056
73.7426
10
A"
2361.0876
330.6218
11
A'
3689.5891
163.4373
12
A"
3795.0284
149.2140
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO