WebMO Job Summary
385493: CH5N3 Cs guanidine, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
CH
5
N
3
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-205.445179311 Hartree
ZPE
0.073033 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-205.367683 Hartree
Enthalpy
-205.366739 Hartree
Free Energy
-205.398745 Hartree
C
v
14.664 cal/mol-K
Entropy
67.364 cal/mol-K
Dipole Moment
3.8800 Debye
Server
class (387076)
CPU time
489.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-205.396463686
1
-205.435564160
2
-205.444773064
3
-205.445146526
4
-205.445177972
5
-205.445179311
6
-205.445179311
7
-205.445179311
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.66054
0.35559733794
b
10.24215
0.34164134976
c
5.22358
0.17423987364
Partial Charges
Atom
Symbol
Charge
1
C
0.401077
2
N
-0.453718
3
H
0.209557
4
H
0.241444
5
N
-0.468307
6
H
0.220994
7
H
0.206880
8
N
-0.526490
9
H
0.168563
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
-501.8523
0.3671
2
A"
-428.4272
403.6705
3
A"
163.3922
25.6613
4
A"
484.9931
17.5305
5
A'
488.5833
1.4218
6
A'
537.3860
17.6696
7
A"
714.5600
10.4637
8
A"
731.6209
62.6163
9
A'
954.0030
24.0906
10
A'
1011.3854
8.4670
11
A'
1124.1840
31.0011
12
A'
1145.4890
96.5002
13
A'
1455.1147
151.9542
14
A'
1619.2930
161.1402
15
A'
1638.5602
90.8466
16
A'
1698.7395
451.8852
17
A'
3518.1694
7.7491
18
A'
3622.7361
40.3138
19
A'
3635.9562
32.3407
20
A'
3748.7618
38.4871
21
A'
3765.0129
51.1590
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI