WebMO Job Summary

126949: C4H4SBr(+1) 3-position bromonium arenium thiophene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C4H4BrS(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3126.91519879 Hartree
ZPE 0.067875 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3126.841616 Hartree
Enthalpy -3126.840672 Hartree
Free Energy -3126.878716 Hartree
Cv 20.179 cal/mol-K
Entropy 80.070 cal/mol-K
Dipole Moment 4.9090 Debye
Server class (127746)
CPU time 2524.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3126.75936179  
1 -3126.85010749  
2 -3126.89282317  
3 -3126.91071738  
4 -3126.91379903  
5 -3126.91450056  
6 -3126.91499976  
7 -3126.91511477  
8 -3126.91519262  
9 -3126.91519741  
10 -3126.91519800  
11 -3126.91519864  
12 -3126.91519879  
13 -3126.91519879  
14 -3126.91519879  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.93978 0.16477332462
b 1.09528 0.03653460822
c 0.98111 0.03272630694

Partial Charges

Atom Symbol Charge
1 C -0.167454  
2 C 0.096282  
3 S 0.262229  
4 C 0.075350  
5 C -0.215587  
6 H 0.175922  
7 H 0.185514  
8 H 0.212845  
9 H 0.213156  
10 Br 0.161743  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 84.7515 9.0700
2 A 190.8936 1.9414
3 A 345.5487 3.2903
4 A 451.8329 0.8076
5 A 576.6478 3.1290
6 A 629.8231 9.0199
7 A 703.2077 2.5844
8 A 764.7743 43.2915
9 A 824.2568 8.2947
10 A 854.8025 23.8761
11 A 933.5066 9.4653
12 A 941.4489 12.4366
13 A 961.7940 31.9511
14 A 1058.7352 14.3456
15 A 1066.9471 1.7901
16 A 1126.1689 0.5289
17 A 1264.6868 22.8138
18 A 1298.6598 8.1022
19 A 1348.8946 3.8521
20 A 1591.1947 11.6624
21 A 3092.0226 28.1887
22 A 3215.3344 23.5331
23 A 3222.8551 44.3285
24 A 3244.9360 22.3099
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON