WebMO Job Summary
300: C2H4OS thioacetic acid C1, Opt + Ultrafine Anharmonic Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTight) FREQ(Anharmonic,vibrot) int=ultrafine
Method
B3LYP
Stoichiometry
C
2
H
4
OS
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-552.122367464 Hartree
ZPE
0.055574 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-552.061645 Hartree
Enthalpy
-552.060701 Hartree
Free Energy
-552.095601 Hartree
C
v
16.563 cal/mol-K
Entropy
73.454 cal/mol-K
Dipole Moment
1.8529 Debye
Server
batch (101978)
CPU time
7311.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-552.122433436
1
-552.122433436
2
-552.122433436
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.94073
0.33158706081
b
4.84222
0.16151907331
c
3.32350
0.11086002704
Partial Charges
Atom
Symbol
Charge
1
C
-0.539120
2
C
0.445749
3
S
-0.112120
4
H
0.125566
5
O
-0.368823
6
H
0.150290
7
H
0.157877
8
H
0.140582
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
52.4646
0.0973
2
A
318.0605
6.1568
3
A
368.2086
17.4121
4
A
437.2850
3.1425
5
A
528.1121
1.7834
6
A
611.7300
82.4719
7
A
837.9649
29.1521
8
A
1003.4761
39.7219
9
A
1029.8122
4.6011
10
A
1134.4631
149.4758
11
A
1389.5851
21.0005
12
A
1464.8203
14.8836
13
A
1477.1215
11.2088
14
A
1782.6471
321.2143
15
A
2677.0475
1.2120
16
A
3039.4909
0.5785
17
A
3104.2500
3.5802
18
A
3137.7325
4.6062
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Anharmonic Vibrational Modes
Mode
Frequency (cm
-1
)
IR Intensity
Raman Intensity
1
2994.158
4.04972571
2
3012.039
2.65485466
3
2899.914
0.82354564
4
2558.875
0.53470657
5
1754.917
255.12685134
6
1434.460
10.56661600
7
1429.553
8.54344678
8
1355.343
20.97671377
9
1113.688
127.44833532
10
1014.240
1.47043188
11
973.254
42.51882193
12
805.803
18.13056596
13
601.947
84.65165460
14
520.379
0.73286017
15
432.342
3.43976213
16
369.340
3.84946477
17
314.621
7.85756156
18
11.244
0.20769276
19
5940.033
0.23046514
20
5864.925
0.51133089
21
5807.046
0.10184254
22
5010.098
0.45745273
23
3486.735
5.37630855
24
2854.654
0.24806860
25
2833.516
0.62325074
26
2694.509
0.01557403
27
2219.822
0.31451647
28
2014.725
0.25524904
29
1951.757
0.17496181
30
1601.986
5.38618632
31
1202.487
0.82678904
32
1042.283
0.46822399
33
863.341
0.03957797
34
729.678
0.39285164
35
641.810
0.03048349
36
-20.420
0.17519038
37
6241.983
0.20035883
38
6177.223
0.05694730
39
6143.741
0.16398244
40
5814.780
0.00121536
41
5781.298
0.00219508
42
5716.538
0.00007974
43
4920.380
0.12376583
44
4886.897
0.04519866
45
4822.138
0.10048623
46
4459.695
0.18628868
47
4614.854
0.34267798
48
4581.372
0.10849318
49
4516.612
0.16262650
50
4154.169
0.00801782
51
3259.769
0.03452037
52
4602.553
0.25675483
53
4569.070
0.19161212
54
4504.311
0.03243869
55
4141.868
0.00128092
56
3247.467
0.09300585
57
2941.942
0.02120566
58
4527.318
0.19900109
59
4493.835
0.27128389
60
4429.076
0.09848391
61
4066.633
0.00202834
62
3172.232
0.08688213
63
2866.707
0.18394439
64
2854.405
0.15719904
65
4272.196
0.18766703
66
4238.713
0.37400165
67
4173.954
0.27361668
68
3811.511
0.03677178
69
2917.110
0.23017004
70
2611.585
0.02935819
71
2599.283
0.12953868
72
2524.048
0.35041548
73
4167.545
0.05164248
74
4134.062
0.02933268
75
4069.303
0.20594579
76
3706.860
0.01287351
77
2812.459
0.15367572
78
2506.934
0.12215630
79
2494.632
0.04001834
80
2419.397
0.35535054
81
2164.275
0.02362549
82
4141.209
0.10686400
83
4107.726
0.03935040
84
4042.967
0.11213403
85
3680.524
0.22506320
86
2786.123
1.19516695
87
2480.598
0.03191325
88
2468.296
0.12934954
89
2393.061
0.36316457
90
2137.939
0.67726722
91
2033.288
0.00563959
92
3975.697
0.01483965
93
3942.215
0.01846768
94
3877.456
0.02357941
95
3515.012
0.30541302
96
2620.612
0.15957234
97
2315.086
0.03394898
98
2302.785
0.03282283
99
2227.550
0.40600569
100
1972.428
2.24477508
101
1867.777
0.82258745
102
1841.441
14.65276722
103
3749.462
0.03394320
104
3715.980
0.03363041
105
3651.221
0.04287598
106
3288.778
0.00550011
107
2394.377
0.21311697
108
2088.851
0.01988087
109
2076.550
0.01182138
110
2001.315
0.16789060
111
1746.193
28.44433116
112
1641.542
0.27567188
113
1615.206
0.33661114
114
1449.695
1.40024664
115
3665.845
0.01146729
116
3632.362
0.16835513
117
3567.603
0.00922357
118
3205.160
0.00186169
119
2310.759
0.02653038
120
2005.234
0.04235288
121
1992.932
0.01573645
122
1917.697
0.09598128
123
1662.575
0.10566255
124
1557.924
0.33972692
125
1531.588
0.77605748
126
1366.077
0.05137366
127
1139.842
6.78685933
128
3575.017
0.00446633
129
3541.535
0.00365493
130
3476.776
0.00125506
131
3114.333
0.04150698
132
2219.932
0.23939489
133
1914.406
0.00089509
134
1902.105
0.00150793
135
1826.870
0.02847037
136
1571.748
0.21895767
137
1467.097
0.41413958
138
1440.761
0.40950836
139
1275.250
0.08155575
140
1049.015
1.48886385
141
965.397
0.00065319
142
3505.941
0.01699703
143
3472.459
0.02067819
144
3407.700
0.00878175
145
3045.256
0.08501917
146
2150.856
0.02622223
147
1845.330
0.01244957
148
1833.029
0.01410572
149
1757.794
0.07414802
150
1502.672
0.15202514
151
1398.021
0.12760829
152
1371.685
0.08860217
153
1206.174
0.08363181
154
979.939
0.14428226
155
896.321
3.60013263
156
805.494
0.00762264
157
3455.793
0.10145077
158
3422.311
0.01523429
159
3357.551
0.02195412
160
2995.108
0.09210824
161
2100.708
0.16963716
162
1795.182
0.23407126
163
1782.881
5.89258650
164
1707.646
0.04935479
165
1452.524
1.52649630
166
1347.873
0.03123558
167
1321.537
0.01978624
168
1156.025
2.87089055
169
929.790
0.10357049
170
846.173
7.42908849
171
755.345
0.39945884
172
686.269
0.06455126
173
3190.197
0.60172323
174
3156.715
2.66971267
175
3091.956
0.30444133
176
2729.512
0.02418119
177
1835.112
0.47425801
178
1529.586
2.22263046
179
1517.285
1.83538281
180
1442.050
3.77109261
181
1186.928
2.16376450
182
1082.277
3.76614493
183
1055.941
0.34266970
184
890.430
1.29484472
185
664.195
0.33874999
186
580.577
0.24886275
187
489.750
0.05803683
188
420.673
0.68273160
189
370.525
10.39702951
IR Spectrum
Raman Spectrum
Peak Width (cm
-1
)
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