WebMO Job Summary
557192: C7H7N3 benzyl azide in DMSO Cs, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=dimethylsulfoxide) Geom=Connectivity
Stoichiometry
C
7
H
7
N
3
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-435.149458658 Hartree
ZPE
0.132308 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-435.008555 Hartree
Enthalpy
-435.007611 Hartree
Free Energy
-435.053242 Hartree
C
v
31.002 cal/mol-K
Entropy
96.039 cal/mol-K
Dipole Moment
3.0980 Debye
Server
batch (570255)
CPU time
1457.6 sec
Geometry Sequence Energies
Step
Energy
0
-435.149457740
1
-435.149458603
2
-435.149458658
3
-435.149458658
4
-435.149458658
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.51128
0.15048010314
b
0.63059
0.02103421828
c
0.58092
0.01937740542
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
16.8115
0.9779
2
A"
43.1435
2.8251
3
A'
89.1926
0.6346
4
A'
202.5991
5.6413
5
A'
290.8278
4.0875
6
A"
333.2673
1.8121
7
A"
416.5630
0.0060
8
A'
486.8147
2.9286
9
A"
578.0976
17.7479
10
A'
588.5572
11.4007
11
A"
634.6240
0.0978
12
A'
653.6391
45.9008
13
A'
713.8359
33.3179
14
A'
769.9563
51.5217
15
A'
845.8682
35.1677
16
A"
863.8703
0.0238
17
A'
911.6856
20.1962
18
A'
954.3644
3.6395
19
A"
961.0878
2.8571
20
A"
976.1013
0.0174
21
A'
1006.1795
0.0486
22
A'
1017.5705
1.4049
23
A'
1056.2497
3.4021
24
A"
1114.4201
5.3847
25
A"
1188.3809
0.0059
26
A'
1209.5161
0.4788
27
A"
1233.7404
2.3391
28
A'
1241.3321
3.3376
29
A'
1320.6452
356.3416
30
A"
1359.1407
0.8304
31
A"
1370.4858
0.2822
32
A'
1387.6930
125.9658
33
A"
1500.9366
9.7373
34
A'
1517.6613
4.9604
35
A'
1546.7064
5.3674
36
A"
1643.6909
0.6776
37
A'
1663.1973
0.0081
38
A'
2236.9720
957.9680
39
A'
3051.6065
33.5050
40
A"
3098.2273
30.4822
41
A'
3183.7144
7.9751
42
A"
3185.6787
6.2389
43
A'
3194.6463
16.8020
44
A"
3203.5009
58.3125
45
A'
3213.6857
25.8410
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD