WebMO Job Summary
350791: H2S, 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
H
2
S
Symmetry
C2V
Basis
6-31G(d)
RHF Energy
-398.671176632 Hartree
MP2 Energy
-398.79259697477 Hartree
ZPE
0.015725 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-398.774026 Hartree
Enthalpy
-398.773082 Hartree
Free Energy
-398.796416 Hartree
C
v
6.128 cal/mol-K
Entropy
49.110 cal/mol-K
Dipole Moment
1.6839 Debye
Server
batch (360127)
CPU time
26.7 sec
Geometry Sequence Energies
Step
Energy
0
-398.664666589
1
-398.671208947
2
-398.671176632
3
-398.671176632
4
-398.671176632
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
319.80591
10.66757690082
b
261.46872
8.72165770094
c
143.85497
4.79848529078
Partial Charges
Atom
Symbol
Charge
1
S
-0.289438
2
H
0.144719
3
H
0.144719
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
1266.3290
3.0030
2
A1
2804.9127
0.9559
3
B2
2831.2940
2.5176
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533