WebMO Job Summary

379057: C3H7O2NS L-Cysteine, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C3H7NO2S
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -721.930146433 Hartree
ZPE 0.109342 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -721.812721 Hartree
Enthalpy -721.811777 Hartree
Free Energy -721.854297 Hartree
Cv 27.585 cal/mol-K
Entropy 89.491 cal/mol-K
Dipole Moment 10.0861 Debye
Server batch (390241)
CPU time 2876.8 sec

Geometry Sequence Energies

Step Energy  
0 -721.890993073  
1 -721.919761749  
2 -721.903385101  
3 -721.921941459  
4 -721.924774337  
5 -721.927098242  
6 -721.928356677  
7 -721.929255982  
8 -721.929696234  
9 -721.929913926  
10 -721.929701876  
11 -721.929996598  
12 -721.930046390  
13 -721.930069234  
14 -721.930083906  
15 -721.930121963  
16 -721.930095893  
17 -721.820570236  
18 -721.930124995  
19 -721.929940030  
20 -721.930116874  
21 -721.930143983  
22 -721.930146626  
23 -721.930146433  
24 -721.930146433  
25 -721.930146433  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.34393 0.14489790801
b 1.17791 0.03929084834
c 0.97935 0.03266759966

Partial Charges

Atom Symbol Charge
1 C -0.425139  
2 S -0.128219  
3 H 0.138023  
4 C -0.106479  
5 C 0.587669  
6 O -0.605638  
7 O -0.630581  
8 N -0.737280  
9 H 0.416119  
10 H 0.420369  
11 H 0.425858  
12 H 0.214003  
13 H 0.220935  
14 H 0.210360  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 53.4172 10.2128
2 A 104.3528 19.9256
3 A 163.9018 39.1194
4 A 175.0419 42.5235
5 A 235.4964 7.0899
6 A 309.6152 1.4391
7 A 354.0034 71.4650
8 A 409.5832 16.8185
9 A 530.4214 43.6221
10 A 640.6964 7.6235
11 A 692.8604 26.2162
12 A 803.9520 12.7452
13 A 824.7832 30.3986
14 A 865.2732 52.7053
15 A 911.7006 95.7207
16 A 970.9121 22.4745
17 A 1062.0045 21.6278
18 A 1114.9309 97.8673
19 A 1149.6601 38.4519
20 A 1245.5201 25.7028
21 A 1269.4244 21.1064
22 A 1321.0228 52.9804
23 A 1340.5681 348.8198
24 A 1406.5653 25.3872
25 A 1433.5215 560.6690
26 A 1507.7525 12.1355
27 A 1660.3104 33.9585
28 A 1681.1004 33.8136
29 A 1773.5685 440.8741
30 A 2705.0993 13.1308
31 A 2866.7499 556.0006
32 A 3099.3254 11.7930
33 A 3134.5792 9.7505
34 A 3174.8673 2.8982
35 A 3465.0826 78.7393
36 A 3537.7140 117.2449
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR