WebMO Job Summary
556268: H2O3N(+1) O-protonated nitric acid Cs, 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
H
2
NO
3
(1+)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-281.143009512 Hartree
ZPE
0.038371 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-281.100889 Hartree
Enthalpy
-281.099945 Hartree
Free Energy
-281.130553 Hartree
C
v
12.059 cal/mol-K
Entropy
64.421 cal/mol-K
Dipole Moment
2.8405 Debye
Server
batch (569331)
CPU time
95.2 sec
Geometry Sequence Energies
Step
Energy
0
-281.143009512
1
-281.143009512
2
-281.143009512
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.15319
0.40538678261
b
11.77197
0.39267065217
c
5.97977
0.19946365695
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
482.1955
349.0595
2
A"
559.6206
14.3256
3
A'
564.9669
26.3656
4
A'
640.2593
2.0315
5
A"
738.7467
0.9873
6
A'
947.9665
39.4487
7
A'
1168.8115
254.1645
8
A'
1378.3295
172.4226
9
A'
1484.5522
94.4820
10
A'
1856.1041
230.6760
11
A'
3504.9072
409.6970
12
A'
3516.5022
179.2298
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW.