WebMO Job Summary
350904: HS(-1), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
HS(1-)
Symmetry
C*V
Basis
6-31G(d)
RHF Energy
-398.208085792 Hartree
MP2 Energy
-398.32543821541 Hartree
ZPE
0.006207 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-398.316871 Hartree
Enthalpy
-398.315926 Hartree
Free Energy
-398.337081 Hartree
C
v
4.969 cal/mol-K
Entropy
44.524 cal/mol-K
Dipole Moment
1.2716 Debye
Server
batch (360242)
CPU time
19.8 sec
Geometry Sequence Energies
Step
Energy
0
-398.208146637
1
-398.208085792
2
-398.208085792
3
-398.208085792
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
284.8095957
9.50022550934
c
284.8095957
9.50022550934
Partial Charges
Atom
Symbol
Charge
1
S
-1.041774
2
H
0.041774
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SG
2724.6281
114.1358
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION.