WebMO Job Summary
556596: C6H4ON2 3-isocyanatopyridine in water, 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 SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
6
H
4
N
2
O
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-415.773525177 Hartree
ZPE
0.092205 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-415.674339 Hartree
Enthalpy
-415.673395 Hartree
Free Energy
-415.713642 Hartree
C
v
25.438 cal/mol-K
Entropy
84.706 cal/mol-K
Dipole Moment
3.0981 Debye
Server
batch (569659)
CPU time
2143.6 sec
Geometry Sequence Energies
Step
Energy
0
-415.721737044
1
-415.763305293
2
-415.765374827
3
-415.764958010
4
-415.772305397
5
-415.773212782
6
-415.773490871
7
-415.773524291
8
-415.773525177
9
-415.773525177
10
-415.773525177
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.41133
0.18050253953
b
0.95839
0.03196844932
c
0.81419
0.02715845507
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
65.8025
0.1448
2
A'
90.9219
1.0754
3
A"
243.2121
0.9859
4
A'
389.4361
31.8129
5
A"
420.4910
3.2370
6
A'
466.8728
0.3954
7
A"
508.0699
4.1030
8
A"
547.5807
28.0683
9
A'
616.6746
49.6367
10
A'
643.1635
12.8534
11
A"
720.3174
26.8952
12
A'
788.2168
7.4016
13
A"
825.8329
36.4446
14
A"
931.9779
0.9355
15
A"
963.6293
2.8543
16
A"
1001.5073
0.6816
17
A'
1036.3404
20.7924
18
A'
1066.0466
7.0696
19
A'
1138.9465
21.9210
20
A'
1164.7149
98.1930
21
A'
1230.0067
6.3924
22
A'
1301.4185
3.0298
23
A'
1373.8750
1.5371
24
A'
1457.1545
22.7791
25
A'
1496.8350
1.4718
26
A'
1560.2322
87.8048
27
A'
1622.3264
26.0645
28
A'
1642.4867
55.4095
29
A'
2345.2225
2455.4594
30
A'
3175.7250
38.3746
31
A'
3189.2545
21.7135
32
A'
3217.8626
16.0932
33
A'
3230.9563
9.6072
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson