WebMO Job Summary

379204: C5H7N2(+1) pyridyl protonated 4-aminopyridine, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H7N2(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -304.037071616 Hartree
ZPE 0.120137 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -303.911216 Hartree
Enthalpy -303.910272 Hartree
Free Energy -303.946064 Hartree
Cv 22.897 cal/mol-K
Entropy 75.330 cal/mol-K
Dipole Moment 0.4291 Debye
Server batch (390388)
CPU time 2155.6 sec

Geometry Sequence Energies

Step Energy  
0 -303.945266904  
1 -303.995445208  
2 -304.029984735  
3 -304.034324057  
4 -304.035789518  
5 -304.035929199  
6 -304.036512908  
7 -304.037018365  
8 -304.037062766  
9 -304.037070763  
10 -304.037071500  
11 -304.037071616  
12 -304.037071616  
13 -304.037071616  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.66701 0.18903110631
b 2.59110 0.08642979271
c 1.77810 0.05931103177

Partial Charges

Atom Symbol Charge
1 C 0.120035  
2 N -0.565797  
3 C 0.120047  
4 C -0.193791  
5 C 0.430788  
6 C -0.193778  
7 H 0.207018  
8 N -0.777722  
9 H 0.386439  
10 H 0.386440  
11 H 0.207018  
12 H 0.238741  
13 H 0.395825  
14 H 0.238737  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 195.5605 6.3171
2 A 397.0299 2.2804
3 A 415.2000 0.0001
4 A 424.1267 269.5503
5 A 502.3848 23.2633
6 A 531.1292 0.3361
7 A 535.1499 0.0000
8 A 654.7947 0.6667
9 A 695.8628 93.6839
10 A 722.6671 37.4085
11 A 840.1965 0.0000
12 A 853.8142 38.5992
13 A 859.0699 0.0168
14 A 975.1161 0.0000
15 A 980.2783 0.9025
16 A 1014.3779 28.1256
17 A 1045.9123 0.1918
18 A 1066.1727 0.9228
19 A 1150.1648 3.4348
20 A 1240.5032 29.9373
21 A 1294.6763 1.2597
22 A 1379.0030 0.0278
23 A 1420.1383 9.7190
24 A 1453.3358 3.3788
25 A 1580.7091 79.2337
26 A 1582.5470 1.4396
27 A 1638.7733 70.1996
28 A 1698.3879 3.9275
29 A 1718.3833 491.4170
30 A 3233.9163 0.1734
31 A 3234.2061 1.2057
32 A 3260.1654 5.7059
33 A 3260.8961 1.4486
34 A 3587.3086 297.5115
35 A 3596.7623 73.2789
36 A 3695.5143 73.4288
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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