WebMO Job Summary
241143: CS2, 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
Method
B3LYP
Stoichiometry
CS
2
Symmetry
D*H
Basis
6-311+G(2d,p)
RB3LYP Energy
-834.557634425 Hartree
ZPE
0.006821 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-834.547699 Hartree
Enthalpy
-834.546755 Hartree
Free Energy
-834.573751 Hartree
C
v
8.878 cal/mol-K
Entropy
56.819 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (242046)
CPU time
28.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-834.554875671
1
-834.557574549
2
-834.557634425
3
-834.557634425
4
-834.557634425
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
3.2556378
0.10859638770
c
3.2556378
0.10859638770
Partial Charges
Atom
Symbol
Charge
1
C
0.589460
2
S
-0.294730
3
S
-0.294730
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
PIU
397.6680
3.4990
2
PIU
397.6680
3.4990
3
SGG
667.4637
0.0000
4
SGU
1531.3822
688.0638
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN