WebMO Job Summary

385230: C3H7O2NS L-cysteine zwitterion, Optimize + Vib Freq - Gaussian

Calculated Quantities

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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 -721.931576351 Hartree
ZPE 0.109667 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -721.814236 Hartree
Enthalpy -721.813292 Hartree
Free Energy -721.854621 Hartree
Cv 27.146 cal/mol-K
Entropy 86.985 cal/mol-K
Dipole Moment 11.6134 Debye
Server batch (396415)
CPU time 1323.6 sec

Geometry Sequence Energies

Step Energy  
0 -721.577148228  
1 -721.764623004  
2 -721.905362203  
3 -721.912117923  
4 -721.916906640  
5 -721.909715495  
6 -721.923211610  
7 -721.927103709  
8 -721.929201173  
9 -721.930479763  
10 -721.930797800  
11 -721.931069897  
12 -721.931298582  
13 -721.931417007  
14 -721.931524320  
15 -721.931554002  
16 -721.931570515  
17 -721.931574980  
18 -721.931576021  
19 -721.931576351  
20 -721.931576351  
21 -721.931576351  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.45915 0.11538482399
b 1.49183 0.04976209241
c 1.08917 0.03633080056

Partial Charges

Atom Symbol Charge
1 C -0.102754  
2 C 0.598280  
3 O -0.622689  
4 O -0.594890  
5 C -0.426188  
6 S -0.168357  
7 H 0.156927  
8 H 0.210107  
9 H 0.204123  
10 H 0.218852  
11 N -0.740045  
12 H 0.421628  
13 H 0.426682  
14 H 0.418323  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 56.0248 7.0511
2 A 128.7842 35.3351
3 A 195.9913 30.4630
4 A 290.4310 3.5381
5 A 301.8152 9.6727
6 A 353.0783 30.3547
7 A 362.5277 59.8983
8 A 413.2606 64.9801
9 A 528.7489 51.7817
10 A 606.0734 2.3488
11 A 737.5989 38.8952
12 A 744.4000 24.3743
13 A 821.8357 81.4216
14 A 855.2723 53.4719
15 A 934.0659 13.0254
16 A 1013.2453 55.3395
17 A 1046.1935 39.3826
18 A 1101.1029 52.7349
19 A 1153.6369 53.1342
20 A 1229.5215 6.2157
21 A 1318.3226 108.4943
22 A 1336.6386 19.9432
23 A 1372.0342 98.6136
24 A 1395.3901 85.4411
25 A 1426.8314 539.2210
26 A 1510.6013 8.2109
27 A 1655.0268 44.1195
28 A 1684.1689 48.2519
29 A 1748.2542 506.9692
30 A 2559.3107 233.7948
31 A 2899.6807 513.7578
32 A 3080.7779 25.6413
33 A 3122.8052 6.5798
34 A 3137.2584 10.4047
35 A 3472.6684 82.8985
36 A 3544.8817 107.0842
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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