WebMO Job Summary

556273: H2O4S sulfuric acid C2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry H2O4S
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -700.203062805 Hartree
ZPE 0.038197 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -700.159533 Hartree
Enthalpy -700.158588 Hartree
Free Energy -700.192690 Hartree
Cv 18.254 cal/mol-K
Entropy 71.772 cal/mol-K
Dipole Moment 3.0303 Debye
Server batch (569336)
CPU time 476.2 sec

Geometry Sequence Energies

Step Energy  
0 -700.194997989  
1 -700.199050903  
2 -700.199254021  
3 -700.199681036  
4 -700.200282812  
5 -700.200863780  
6 -700.201950222  
7 -700.200567098  
8 -700.202955867  
9 -700.203014976  
10 -700.203011490  
11 -700.203061295  
12 -700.203062805  
13 -700.203062805  
14 -700.203062805  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.89177 0.16317188340
b 4.80062 0.16013144667
c 4.62213 0.15417766113

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 226.9471 106.7363
2 B 299.8218 66.0441
3 A 344.0737 4.6827
4 A 410.1213 22.9668
5 B 465.5589 48.6334
6 B 510.7248 24.6919
7 A 512.6547 45.7588
8 A 779.2777 107.7656
9 B 845.6209 329.9679
10 A 1174.5996 190.7588
11 A 1183.3758 61.0651
12 B 1185.8405 97.3301
13 B 1442.1822 265.4446
14 B 3690.9441 169.7599
15 A 3694.6783 39.5877
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI