WebMO Job Summary

241143: CS2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry CS2
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
Cv 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  

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

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