WebMO Job Summary

514266: C5H10N3(+1) protonated histamine 2, 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 -360.495497563 Hartree
ZPE 0.157686 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -360.329668 Hartree
Enthalpy -360.328724 Hartree
Free Energy -360.370942 Hartree
Cv 29.895 cal/mol-K
Entropy 88.856 cal/mol-K
Dipole Moment 9.1621 Debye
Server batch (527306)
CPU time 2543.1 sec

Geometry Sequence Energies

Step Energy  
0 -360.433746729  
1 -360.479511677  
2 -360.492643063  
3 -360.494759087  
4 -360.495270143  
5 -360.495407639  
6 -360.495466253  
7 -360.495489532  
8 -360.495496179  
9 -360.495497434  
10 -360.495497563  
11 -360.495497563  
12 -360.495497563  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.17049 0.20582539138
b 1.02436 0.03416897166
c 0.93605 0.03122326713

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 73.1872 13.9486
2 A 83.9903 5.7615
3 A 116.9713 6.2832
4 A 235.5391 41.1063
5 A 294.7690 27.0851
6 A 355.9381 14.9928
7 A 359.1315 7.6133
8 A 417.2637 1.0469
9 A 627.6868 6.5381
10 A 700.4300 28.6994
11 A 724.8271 9.0537
12 A 768.7134 28.8513
13 A 782.5140 20.7354
14 A 792.7940 3.1407
15 A 838.0052 181.9679
16 A 873.4534 2.0702
17 A 907.1009 5.9147
18 A 949.7838 4.3127
19 A 969.4111 2.2149
20 A 970.4660 4.3399
21 A 1058.0696 6.9021
22 A 1105.3398 29.0933
23 A 1152.9179 10.9846
24 A 1169.7928 0.8451
25 A 1179.0384 39.9869
26 A 1247.9425 13.7357
27 A 1270.7974 28.2998
28 A 1310.3371 49.9322
29 A 1319.9198 7.3998
30 A 1336.3640 19.5310
31 A 1370.0355 7.6660
32 A 1432.0533 32.3785
33 A 1496.9460 7.3397
34 A 1539.1459 0.7125
35 A 1626.1146 65.1818
36 A 1668.8578 13.0252
37 A 1702.2319 22.3363
38 A 1704.2859 75.8968
39 A 2988.8372 51.5014
40 A 3052.8145 1.1131
41 A 3088.6790 20.3568
42 A 3135.2387 3.9883
43 A 3274.4533 19.1210
44 A 3309.0812 20.9924
45 A 3354.4808 127.9024
46 A 3409.2414 112.1936
47 A 3492.2542 3.0227
48 A 3578.9200 4.5333
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS