WebMO Job Summary
567431: 5. Sulfuric Acid (H2O4S), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
H
2
O
4
S
Symmetry
C2
Basis
CC-pVTZ
RM062X Energy
-700.276674718 Hartree
ZPE
0.039958 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-700.231661 Hartree
Enthalpy
-700.230717 Hartree
Free Energy
-700.264261 Hartree
C
v
17.443 cal/mol-K
Entropy
70.600 cal/mol-K
Dipole Moment
3.2111 Debye
Server
chem344 (2214277)
CPU time
1725.4 sec
Geometry Sequence Energies
Step
Energy
0
-700.210158719
1
-700.255945322
2
-700.273830074
3
-700.275278415
4
-700.275560610
5
-700.276125946
6
-700.276586771
7
-700.276669863
8
-700.276674070
9
-700.276674718
10
-700.276674718
11
-700.276674718
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.10079
0.17014404011
b
4.97686
0.16601018028
c
4.81548
0.16062712291
Partial Charges
Atom
Symbol
Charge
1
S
0.987537
2
O
-0.336408
3
H
0.276646
4
O
-0.336408
5
H
0.276646
6
O
-0.434006
7
O
-0.434006
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
258.0477
108.4780
2
B
334.9529
63.9044
3
A
375.6458
0.9288
4
A
439.5885
15.0883
5
B
500.2564
43.1609
6
A
550.3266
55.7466
7
B
560.9969
42.3687
8
A
869.9262
102.1850
9
B
926.5044
345.0975
10
A
1160.7432
74.0746
11
B
1177.6176
94.5325
12
A
1242.6054
200.5966
13
B
1484.5533
296.7141
14
B
3826.5535
271.4879
15
A
3831.2546
56.7953
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE