WebMO Job Summary

385495: CH5N3 C1 guanidine, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry CH5N3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -205.450317507 Hartree
ZPE 0.075754 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -205.370034 Hartree
Enthalpy -205.369089 Hartree
Free Energy -205.400924 Hartree
Cv 16.228 cal/mol-K
Entropy 67.002 cal/mol-K
Dipole Moment 2.8413 Debye
Server class (387078)
CPU time 770 sec

Geometry Sequence Energies

Step Energy (au)  
0 -205.445474387  
1 -205.448435227  
2 -205.449355280  
3 -205.450100146  
4 -205.450250693  
5 -205.450309240  
6 -205.450314302  
7 -205.450316748  
8 -205.450317507  
9 -205.450317507  
10 -205.450317507  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.54786 0.35183873772
b 10.17941 0.33954856863
c 5.24993 0.17511881503

Partial Charges

Atom Symbol Charge
1 C 0.328094  
2 N -0.446252  
3 H 0.218757  
4 H 0.238674  
5 N -0.453786  
6 H 0.209836  
7 H 0.221931  
8 N -0.487949  
9 H 0.170695  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 349.1582 42.8162
2 A 405.9204 14.6582
3 A 481.1481 0.2317
4 A 543.2096 15.8681
5 A 581.2769 236.5828
6 A 648.4256 174.1229
7 A 764.1438 155.8777
8 A 798.7159 53.7581
9 A 935.0819 12.2705
10 A 1096.8424 29.9370
11 A 1133.8609 62.7326
12 A 1190.0366 29.5099
13 A 1445.5180 131.9171
14 A 1626.4604 55.3084
15 A 1641.4293 120.9474
16 A 1721.3290 321.0641
17 A 3502.2296 6.6926
18 A 3543.9247 24.5942
19 A 3547.7628 4.5457
20 A 3645.5762 26.8714
21 A 3649.9533 20.5672
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980)