WebMO Job Summary
350771: 2H-123-triazole (1-prot), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
2
H
4
N
3
(1+)
Symmetry
CS
Basis
6-31G(d)
RHF Energy
-241.199565122 Hartree
MP2 Energy
-241.94616404667 Hartree
ZPE
0.073358 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-241.869101 Hartree
Enthalpy
-241.868157 Hartree
Free Energy
-241.899097 Hartree
C
v
12.988 cal/mol-K
Entropy
65.118 cal/mol-K
Dipole Moment
5.0002 Debye
Server
batch (360107)
CPU time
238.1 sec
Geometry Sequence Energies
Step
Energy
0
-241.120561448
1
-241.175157180
2
-241.202018884
3
-241.199913458
4
-241.199519097
5
-241.199566402
6
-241.199565122
7
-241.199565122
8
-241.199565122
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.69415
0.32336203735
b
9.45894
0.31551627626
c
4.78755
0.15969547840
Partial Charges
Atom
Symbol
Charge
1
C
0.106034
2
C
-0.037499
3
N
-0.190932
4
N
-0.165310
5
N
-0.405799
6
H
0.519379
7
H
0.517154
8
H
0.307309
9
H
0.349663
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
549.6911
38.0767
2
A"
633.9951
13.1383
3
A"
692.1405
185.6291
4
A"
707.8798
108.9912
5
A"
826.8883
47.0477
6
A"
887.4191
11.2770
7
A'
950.8694
16.4993
8
A'
985.4194
2.7904
9
A'
1124.4086
91.8050
10
A'
1128.1322
9.8985
11
A'
1215.7814
7.2737
12
A'
1238.2932
12.1965
13
A'
1326.9803
16.6608
14
A'
1445.3696
7.0807
15
A'
1491.8689
4.9922
16
A'
1547.3219
32.4601
17
A'
1585.8476
32.3505
18
A'
3355.0018
20.2340
19
A'
3367.9421
36.1944
20
A'
3555.7363
315.0041
21
A'
3583.3111
495.7242
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
E PUR SI MUOVE -- GALILEO GALILEI