WebMO Job Summary
186638: H2S hydrogen sulfide, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
H
2
S
Symmetry
C2V
Basis
6-311+G(2d,p)
RB3LYP Energy
-399.425307524 Hartree
ZPE
0.015003 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-399.407456 Hartree
Enthalpy
-399.406512 Hartree
Free Energy
-399.429859 Hartree
C
v
6.159 cal/mol-K
Entropy
49.139 cal/mol-K
Dipole Moment
1.1677 Debye
Server
class (187458)
CPU time
10.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-399.417888995
1
-399.425287676
2
-399.425307524
3
-399.425307524
4
-399.425307524
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
309.19590
10.31366506225
b
266.16741
8.87838912879
c
143.03636
4.77117940038
Partial Charges
Atom
Symbol
Charge
1
S
-0.215910
2
H
0.107955
3
H
0.107955
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A1
1214.6738
1.1875
2
A1
2678.3329
0.2693
3
B2
2692.7275
0.2475
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND