WebMO Job Summary
379135: HO4S(-1) hydrogen sulfate, Optimize + Vib Freq 12 proc + 10 - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
HO
4
S(1-)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-699.686661425 Hartree
ZPE
0.026200 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-699.656183 Hartree
Enthalpy
-699.655239 Hartree
Free Energy
-699.688184 Hartree
C
v
14.243 cal/mol-K
Entropy
69.338 cal/mol-K
Dipole Moment
2.4663 Debye
Server
batch (390319)
CPU time
191.2 sec
Geometry Sequence Energies
Step
Energy
0
-699.542393407
1
-699.607041134
2
-699.684430849
3
-699.685038259
4
-699.686642540
5
-699.686656761
6
-699.686661425
7
-699.686661425
8
-699.686661425
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.02264
0.16753723671
b
4.89083
0.16314052837
c
4.80429
0.16025386469
Partial Charges
Atom
Symbol
Charge
1
S
1.138096
2
O
-0.693785
3
H
0.375738
4
O
-0.612653
5
O
-0.594743
6
O
-0.612653
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-118.7881
70.1295
2
A'
366.7539
4.0977
3
A"
397.4655
10.3210
4
A'
517.2577
9.6897
5
A'
534.3862
23.4673
6
A"
547.9982
42.3515
7
A'
714.9699
254.4501
8
A'
1013.2613
94.9657
9
A'
1151.1478
100.4569
10
A"
1236.7129
336.4722
11
A'
1294.4090
286.8765
12
A'
3726.1230
10.5368
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"