WebMO Job Summary
378592: HNNH3, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N PBE1PBE/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
H
4
N
2
Symmetry
CS
Basis
6-31G(d)
RPBE1PBE Energy
-111.647545254 Hartree
ZPE
0.052453 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-111.591886 Hartree
Enthalpy
-111.590941 Hartree
Free Energy
-111.617683 Hartree
C
v
8.624 cal/mol-K
Entropy
56.283 cal/mol-K
Dipole Moment
5.1704 Debye
Server
batch (389429)
CPU time
16 sec
Geometry Sequence Energies
Step
Energy
0
-111.647150053
1
-111.647377773
2
-111.647538083
3
-111.647545254
4
-111.647545254
5
-111.647545254
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
139.49640
4.65309904494
b
24.93715
0.83181378766
c
23.89126
0.79692665250
Partial Charges
Atom
Symbol
Charge
1
N
-0.611458
2
N
-0.711021
3
H
0.245894
4
H
0.339375
5
H
0.397836
6
H
0.339375
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
472.6650
132.9579
2
A'
851.9077
53.7377
3
A'
1073.2291
69.5967
4
A"
1104.4457
58.1515
5
A'
1527.5661
16.4054
6
A'
1561.6173
7.3298
7
A"
1670.6499
6.6610
8
A'
1724.2618
31.2665
9
A"
3022.1149
100.7623
10
A'
3104.5027
254.4481
11
A'
3389.7002
66.5711
12
A'
3521.3848
15.9165
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME