WebMO Job Summary

395283: C2H6S dimethyl suflide, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C2H6S
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -478.07132519 Hartree
ZPE 0.075288 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -477.991122 Hartree
Enthalpy -477.990178 Hartree
Free Energy -478.022451 Hartree
Cv 15.298 cal/mol-K
Entropy 67.923 cal/mol-K
Dipole Moment 1.6314 Debye
Server class (396856)
CPU time 296.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -478.065933861  
1 -478.071037788  
2 -478.071289893  
3 -478.071324360  
4 -478.071325190  
5 -478.071325190  
6 -478.071325190  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 17.78293 0.59317469554
b 7.40805 0.24710594954
c 5.60268 0.18688528849

Partial Charges

Atom Symbol Charge
1 C -0.447882  
2 S 0.073907  
3 C -0.447882  
4 H 0.144497  
5 H 0.133216  
6 H 0.133216  
7 H 0.144497  
8 H 0.133216  
9 H 0.133216  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B1 180.9624 1.1620
2 A2 181.1862 0.0000
3 A1 261.7017 0.0501
4 A1 674.5747 2.6129
5 B2 726.5266 0.0097
6 B2 913.6028 0.3382
7 A2 952.4964 0.0000
8 B1 987.4794 5.7363
9 A1 1051.0924 13.3994
10 B2 1342.1849 5.4938
11 A1 1366.1733 1.1432
12 A2 1463.4655 0.0000
13 B1 1472.4903 15.8842
14 B2 1478.7502 17.3696
15 A1 1486.7637 0.5763
16 A1 3027.9765 35.2695
17 B2 3030.8675 31.3867
18 B1 3098.2388 26.9042
19 A2 3105.8454 0.0000
20 A1 3122.1762 12.0515
21 B2 3123.1310 3.1753
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960)