WebMO Job Summary
236719: B-mercaptoethanol_C1, Import - Gaussian
Raw Output
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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) int=ultrafine FREQ=(anharmonic,vibrot)
Method
B3LYP
Stoichiometry
C
2
H
6
OS
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-553.314684272 Hartree
ZPE
0.079742 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-553.229430 Hartree
Enthalpy
-553.228486 Hartree
Free Energy
-553.263819 Hartree
C
v
18.431 cal/mol-K
Entropy
74.364 cal/mol-K
Dipole Moment
0.8745 Debye
Server
(0)
CPU time
14534.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-553.314779016
1
-553.314779016
2
-553.314779016
3
-553.314779016
4
-553.314779016
5
-553.314779016
6
-553.314779016
7
-553.314779016
8
-553.314779016
9
-553.314779016
10
-553.314779016
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.14071
0.40497049462
b
3.37830
0.11268795828
c
2.87349
0.09584930919
Partial Charges
Atom
Symbol
Charge
1
C
-0.060103
2
C
-0.186557
3
S
-0.193333
4
H
0.098943
5
H
0.134672
6
H
0.145311
7
O
-0.423272
8
H
0.261527
9
H
0.110381
10
H
0.112431
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
128.4138
25.1744
2
A
165.1200
46.2801
3
A
271.0563
0.7610
4
A
390.3807
93.7028
5
A
468.2908
10.6655
6
A
648.4629
7.0231
7
A
758.5357
1.8848
8
A
902.3547
4.3930
9
A
945.7970
20.0701
10
A
1065.3587
21.5993
11
A
1074.9633
85.3832
12
A
1183.5181
12.3997
13
A
1235.6431
4.6695
14
A
1310.8284
22.4268
15
A
1386.3122
7.4810
16
A
1412.0819
36.8849
17
A
1455.1346
9.4525
18
A
1496.6033
2.3443
19
A
2672.8883
0.7861
20
A
3001.8459
44.9381
21
A
3055.9728
4.0290
22
A
3067.8431
33.5633
23
A
3115.4329
9.4945
24
A
3789.7433
27.6213
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
3604.677
23.37184222
2
2978.541
10.87014200
3
2947.060
31.88263192
4
2939.919
16.95302405
5
2843.267
28.86784342
6
2540.586
1.29000224
7
1456.324
2.11462599
8
1416.174
9.68098431
9
1386.922
32.91810015
10
1336.963
0.55060776
11
1281.714
18.38240655
12
1205.250
5.40014272
13
1158.403
10.83116349
14
1046.375
94.21074060
15
1035.632
7.94292356
16
930.787
18.03660741
17
876.835
4.68916261
18
749.920
0.84296405
19
633.510
7.20846714
20
471.468
1.76334559
21
346.207
87.53143046
22
264.446
0.94639384
23
-50.125
49.83743085
24
49.926
31.39211480
25
7026.418
2.54186735
26
5883.233
0.56005625
27
5781.247
0.77837711
28
5851.432
0.00825362
29
5643.717
0.28201463
30
4969.746
0.30464444
31
2911.727
11.55974296
32
2815.157
1.06159888
33
2735.516
1.29419418
34
2676.845
0.87985143
35
2549.235
0.06279358
36
2403.288
0.02574383
37
2315.258
0.05054494
38
2076.879
0.79245692
39
2073.036
0.06099614
40
1860.315
0.18409679
41
1750.648
0.09613515
42
1499.212
0.26519997
43
1258.650
3.99016242
44
924.586
0.00856133
45
656.226
2.35395773
46
527.534
0.00173659
47
-261.736
9.32905109
48
85.230
0.28319270
49
6905.176
0.00343771
50
6857.586
0.02282689
51
6183.276
0.07578006
52
6845.716
0.01873610
53
6171.406
0.44746622
54
6123.816
0.33501940
55
6791.589
0.02559884
56
6117.279
0.03787892
57
6069.689
0.24886781
58
6057.819
0.06203935
59
6462.632
0.00032823
60
5788.321
0.01601097
61
5740.731
0.00034181
62
5728.861
0.00503902
63
5674.734
0.00007913
64
5286.347
0.02315170
65
4612.036
0.00791442
66
4564.446
0.35897506
67
4552.576
0.19824952
68
4498.449
0.42762601
69
4169.492
0.00097446
70
5244.878
0.01454101
71
4570.568
0.37170279
72
4522.978
0.04368735
73
4511.107
0.09828301
74
4456.981
0.02658543
75
4128.023
0.00358451
76
2951.738
0.07914581
77
5201.825
0.47925175
78
4527.515
0.09076082
79
4479.925
0.01086821
80
4468.055
0.03472031
81
4413.928
0.04406898
82
4084.970
0.01148373
83
2908.685
0.49461954
84
2867.217
0.04623427
85
5176.055
0.65721532
86
4501.745
0.04246446
87
4454.155
0.01754323
88
4442.285
0.02625313
89
4388.158
0.00693994
90
4059.200
0.00595105
91
2882.916
0.28717144
92
2841.447
0.03921940
93
2798.394
1.15026207
94
5100.572
0.14165278
95
4426.261
0.09165801
96
4378.672
0.01538772
97
4366.801
0.03650577
98
4312.674
0.15995047
99
3983.717
0.03156355
100
2807.432
0.13071664
101
2765.963
0.13940821
102
2722.910
0.03672988
103
2697.141
0.09324102
104
5025.386
0.03992860
105
4351.076
0.06586727
106
4303.486
0.04156164
107
4291.616
0.01440789
108
4237.489
0.15500461
109
3908.531
0.07403980
110
2732.246
0.01094085
111
2690.778
0.00169877
112
2647.725
0.02422294
113
2621.955
0.03929744
114
2546.472
0.05257440
115
4973.261
0.46324832
116
4298.951
0.01112843
117
4251.361
0.08419992
118
4239.491
0.05072428
119
4185.364
0.06330016
120
3856.406
0.02784462
121
2680.121
0.04403550
122
2638.653
0.05381334
123
2595.600
0.06202525
124
2569.830
0.30591243
125
2494.347
0.21445780
126
2419.161
0.01969310
127
4864.707
0.02372016
128
4190.396
0.07592898
129
4142.806
0.07917160
130
4130.936
0.04483099
131
4076.809
0.41433339
132
3747.852
0.06906554
133
2571.567
0.01200785
134
2530.098
0.01843188
135
2487.045
0.28870903
136
2461.276
0.09131726
137
2385.792
0.06925355
138
2310.606
0.03654052
139
2258.481
0.01267052
140
4855.102
0.04300696
141
4180.792
0.09261452
142
4133.202
0.08427913
143
4121.332
0.11092024
144
4067.205
0.02700203
145
3738.247
0.15722096
146
2561.962
0.08329618
147
2520.493
0.10640789
148
2477.441
0.04563254
149
2451.671
0.09733400
150
2376.187
0.01735344
151
2301.002
0.07242614
152
2248.877
0.05557149
153
2140.322
0.20967209
154
4735.540
0.07344279
155
4061.230
0.02256570
156
4013.640
0.02183909
157
4001.770
0.10388547
158
3947.643
0.09453941
159
3618.685
0.09213081
160
2442.400
0.03542512
161
2400.932
0.01565519
162
2357.879
0.02166052
163
2332.109
0.10723450
164
2256.625
0.12472463
165
2181.440
0.00798660
166
2129.315
0.16993678
167
2020.760
0.04293482
168
2011.156
0.00780217
169
4692.098
0.00365651
170
4017.788
0.06785296
171
3970.198
0.05042958
172
3958.328
0.03068890
173
3904.201
0.07769705
174
3575.243
0.07153338
175
2398.958
0.03647490
176
2357.489
0.08590752
177
2314.437
0.09182103
178
2288.667
0.01600264
179
2213.183
0.15563390
180
2137.998
0.04301490
181
2085.873
0.02089010
182
1977.318
0.61657892
183
1967.713
0.25652417
184
1848.152
0.00963088
185
4548.279
0.01277017
186
3873.969
0.01920208
187
3826.379
0.04029806
188
3814.509
0.03541233
189
3760.382
0.02395886
190
3431.424
0.06226807
191
2255.139
0.01257984
192
2213.670
0.31330721
193
2170.618
0.01461280
194
2144.848
0.00997685
195
2069.364
0.01701457
196
1994.179
0.07103212
197
1942.054
0.00271927
198
1833.499
0.12520946
199
1823.894
0.04537908
200
1704.333
0.01121270
201
1660.890
0.06646193
202
4438.206
0.01140538
203
3763.896
0.01047614
204
3716.306
0.03958479
205
3704.436
0.01236985
206
3650.309
0.04688622
207
3321.351
0.03340735
208
2145.066
0.01924923
209
2103.598
0.07735088
210
2060.545
0.02752908
211
2034.775
0.00271532
212
1959.291
0.09141383
213
1884.106
0.00088477
214
1831.981
0.05467334
215
1723.426
0.04942978
216
1713.822
0.01985123
217
1594.260
0.01474887
218
1550.818
0.03979874
219
1406.999
4.14452314
220
4258.034
0.02046505
221
3583.724
0.13543928
222
3536.134
0.12069833
223
3524.264
0.05655494
224
3470.137
0.06166586
225
3141.179
0.01075512
226
1964.894
0.02844669
227
1923.425
0.11038345
228
1880.373
0.07374769
229
1854.603
0.03474046
230
1779.119
0.08308986
231
1703.934
0.03543535
232
1651.809
0.01556950
233
1543.254
0.02209776
234
1533.649
0.04221040
235
1414.088
5.62247472
236
1370.646
0.28612994
237
1226.826
0.03210638
238
1116.754
0.23650464
239
4180.124
2.63787034
240
3505.814
0.01012509
241
3458.224
0.12196208
242
3446.354
0.00194070
243
3392.227
0.03369005
244
3063.269
0.12273776
245
1886.984
0.01476633
246
1845.515
0.01573325
247
1802.463
0.10739000
248
1776.693
0.37499095
249
1701.209
0.07456839
250
1626.024
0.01476883
251
1573.899
0.77185739
252
1465.344
0.12064085
253
1455.739
2.57405304
254
1336.178
0.78016160
255
1292.735
0.18292560
256
1148.916
0.65068926
257
1038.844
0.15734307
258
858.672
1.82539064
259
4060.800
0.07555540
260
3386.489
0.05492670
261
3338.899
0.14046162
262
3327.029
0.09563831
263
3272.902
0.06351780
264
2943.945
0.00437139
265
1767.660
0.01353885
266
1726.191
0.02169501
267
1683.138
0.02135697
268
1657.368
0.05312471
269
1581.885
0.11258906
270
1506.699
0.01494656
271
1454.574
0.03510103
272
1346.020
0.11067481
273
1336.415
0.12909170
274
1216.853
0.40534187
275
1173.411
0.01667452
276
1029.592
0.28836243
277
919.519
0.17152828
278
739.347
0.01971321
279
661.437
0.60950381
280
3954.863
0.54516015
281
3280.553
0.15554835
282
3232.963
0.01648032
283
3221.093
0.01588494
284
3166.966
0.06962280
285
2838.008
0.03570850
286
1661.723
0.00231756
287
1620.255
0.05377360
288
1577.202
0.20572934
289
1551.432
0.14530220
290
1475.948
0.04857663
291
1400.763
0.34772033
292
1348.638
0.01513834
293
1240.083
0.03902693
294
1230.479
0.15420430
295
1110.917
0.01216685
296
1067.475
0.07507891
297
923.656
0.30630692
298
813.583
0.01257367
299
633.411
0.18585633
300
555.501
1.92210139
301
436.176
0.05925626
302
3918.157
1.32993076
303
3243.847
0.05308835
304
3196.257
0.01484473
305
3184.387
0.06019551
306
3130.260
0.28217891
307
2801.302
0.06244065
308
1625.017
0.02118662
309
1583.548
0.00592249
310
1540.496
0.08824246
311
1514.726
0.43599018
312
1439.242
0.61483009
313
1364.057
0.01190785
314
1311.932
0.20150122
315
1203.377
0.33191722
316
1193.772
0.18261222
317
1074.211
3.95861269
318
1030.769
0.49303166
319
886.949
0.04305625
320
776.877
0.09159597
321
596.705
0.47347254
322
518.795
8.39835920
323
399.470
2.79860754
324
293.534
5.08178727
IR Spectrum
Raman Spectrum
Peak Width (cm
-1
)
Quote
COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP.