WebMO Job Summary

514267: C5H10N3(+1) protonated histamine 3, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H10N3(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -360.574123474 Hartree
ZPE 0.159645 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -360.406567 Hartree
Enthalpy -360.405623 Hartree
Free Energy -360.447602 Hartree
Cv 29.299 cal/mol-K
Entropy 88.352 cal/mol-K
Dipole Moment 6.6224 Debye
Server batch (527307)
CPU time 2490.3 sec

Geometry Sequence Energies

Step Energy  
0 -360.528494894  
1 -360.564552188  
2 -360.573233832  
3 -360.573979742  
4 -360.573912908  
5 -360.574105421  
6 -360.574116572  
7 -360.574118930  
8 -360.574123271  
9 -360.574123433  
10 -360.574123474  
11 -360.574123474  
12 -360.574123474  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.32702 0.21104667016
b 1.01985 0.03401853425
c 0.94071 0.03137870800

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 48.2710 2.5714
2 A 95.8469 1.6718
3 A 115.1498 7.2355
4 A 316.7283 39.7760
5 A 327.3033 14.9317
6 A 341.3564 1.1887
7 A 362.3917 5.6675
8 A 623.2768 46.9461
9 A 657.7825 0.3488
10 A 667.8255 0.2641
11 A 720.5868 108.9260
12 A 735.9746 118.0912
13 A 759.9738 9.0824
14 A 780.1014 244.6493
15 A 799.1367 38.1080
16 A 834.6273 1.0018
17 A 940.9988 2.5511
18 A 966.2729 62.9926
19 A 971.1537 14.5889
20 A 1002.4754 7.8675
21 A 1104.0527 22.0544
22 A 1127.0040 1.8603
23 A 1144.7415 13.1548
24 A 1176.1276 24.3922
25 A 1205.3516 6.6476
26 A 1275.5762 6.0412
27 A 1289.5076 0.6444
28 A 1320.2819 0.1429
29 A 1343.1288 0.2767
30 A 1403.3319 25.8052
31 A 1405.6063 7.2474
32 A 1458.0962 6.7250
33 A 1503.2741 11.6093
34 A 1512.1213 6.1837
35 A 1519.3882 3.8868
36 A 1573.5078 11.7520
37 A 1664.7427 79.9236
38 A 1702.1871 28.7731
39 A 3042.2287 24.0000
40 A 3056.7806 12.8596
41 A 3094.2038 11.8737
42 A 3119.2728 12.8062
43 A 3316.9787 44.9536
44 A 3319.8012 13.0874
45 A 3502.6204 3.7986
46 A 3592.5925 3.1099
47 A 3614.5824 247.5198
48 A 3621.6923 70.1505
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951