WebMO Job Summary
2884: SCN- s t B3L/acc, Optimize + Vib Freq - Gaussian
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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
Stoichiometry
CNS(1-)
Symmetry
C*V
Basis
6-311+G(2d,p)
RB3LYP Energy
-491.172277987 Hartree
ZPE
0.008615 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-491.160699 Hartree
Enthalpy
-491.159755 Hartree
Free Energy
-491.186201 Hartree
C
v
8.409 cal/mol-K
Entropy
55.661 cal/mol-K
Dipole Moment
1.7058 Debye
Server
pauling.cs.moravian.edu (31139)
CPU time
79.9 sec
Geometry Sequence Energies
Step
Energy
0
-491.165505020
1
-491.171693123
2
-491.172271052
3
-491.172277987
4
-491.172277987
5
-491.172277987
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
5.9609570
0.19883612282
c
5.9609570
0.19883612282
Partial Charges
Atom
Symbol
Charge
1
C
0.087801
2
S
-0.676809
3
N
-0.410991
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PI
467.5457
1.1066
2
PI
467.5457
1.1066
3
SG
720.9580
14.0853
4
SG
2125.5531
402.6924
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD