WebMO Job Summary

379131: C2H5S(-1) ethyl sulfide, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C2H5S(1-)
Symmetry CS
Basis 6-31G(d)
RB3LYP Energy -477.427608769 Hartree
ZPE 0.065127 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -477.358439 Hartree
Enthalpy -477.357495 Hartree
Free Energy -477.388642 Hartree
Cv 12.630 cal/mol-K
Entropy 65.553 cal/mol-K
Dipole Moment 4.7247 Debye
Server batch (390315)
CPU time 115.7 sec

Geometry Sequence Energies

Step Energy  
0 -477.423900391  
1 -477.427475280  
2 -477.427600713  
3 -477.427608769  
4 -477.427608769  
5 -477.427608769  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 31.92624 1.06494473587
b 5.30730 0.17703247224
c 4.82220 0.16085127799

Partial Charges

Atom Symbol Charge
1 C -0.390649  
2 C -0.290643  
3 S -0.754576  
4 H 0.079141  
5 H 0.079141  
6 H 0.048761  
7 H 0.114412  
8 H 0.114412  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 273.3240 0.3798
2 A' 325.5508 7.6132
3 A' 665.5936 4.6573
4 A" 771.3298 5.1718
5 A' 965.1910 8.2285
6 A" 1012.3394 6.5525
7 A' 1060.1062 2.1654
8 A" 1281.5045 4.3246
9 A' 1289.6883 89.5598
10 A' 1406.1889 0.2369
11 A" 1503.5450 0.3428
12 A' 1509.9060 4.3631
13 A' 1529.6254 0.7475
14 A' 2929.4480 100.6398
15 A' 2950.7810 279.1598
16 A" 2958.9798 87.1670
17 A' 3059.0891 59.8001
18 A" 3095.4364 72.2695
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW.