WebMO Job Summary
379205: C5H7N2(+1) amino protonated 4-aminopyridine, Optimize + Vib Freq 12 proc + 10 - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
5
H
7
N
2
(1+)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-303.979256797 Hartree
ZPE
0.119764 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-303.853374 Hartree
Enthalpy
-303.852430 Hartree
Free Energy
-303.890066 Hartree
C
v
22.296 cal/mol-K
Entropy
79.212 cal/mol-K
Dipole Moment
9.6182 Debye
Server
batch (390389)
CPU time
1652.5 sec
Geometry Sequence Energies
Step
Energy
0
-303.953621441
1
-303.978192199
2
-303.979230339
3
-303.979255829
4
-303.979256797
5
-303.979256797
6
-303.979256797
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.75563
0.19198715132
b
2.47299
0.08249006718
c
1.74635
0.05825196576
Partial Charges
Atom
Symbol
Charge
1
N
-0.790829
2
C
0.205888
3
C
-0.152447
4
C
0.059877
5
N
-0.356124
6
C
0.061600
7
C
-0.154725
8
H
0.190475
9
H
0.209841
10
H
0.209825
11
H
0.191284
12
H
0.438605
13
H
0.443365
14
H
0.443365
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
41.7327
0.4783
2
A"
214.3765
7.9006
3
A'
348.3310
5.8510
4
A"
377.1126
0.0004
5
A"
488.4265
35.6264
6
A'
508.2418
14.9537
7
A'
674.3396
0.1368
8
A"
723.1141
1.7018
9
A'
783.8822
9.3933
10
A"
806.9590
24.5734
11
A"
843.7751
0.1728
12
A"
978.9366
0.1052
13
A'
1005.3424
0.7471
14
A"
1006.3228
0.0277
15
A'
1028.1811
10.0268
16
A'
1089.6585
1.4728
17
A"
1090.9614
24.8926
18
A'
1117.8254
0.0022
19
A'
1174.1694
0.8123
20
A'
1254.7062
4.9656
21
A'
1307.4490
12.3124
22
A'
1384.3757
0.0387
23
A'
1462.4482
27.9474
24
A'
1530.6194
55.5281
25
A'
1549.6296
121.8094
26
A'
1611.5176
35.3515
27
A'
1655.8144
72.3785
28
A"
1683.5466
57.3444
29
A'
1703.4267
13.4215
30
A'
3203.4551
1.1181
31
A'
3206.9294
1.8166
32
A'
3216.5395
1.1036
33
A'
3220.1494
0.1180
34
A'
3368.5200
62.9504
35
A"
3446.0120
120.7297
36
A'
3463.6265
88.0644
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA