WebMO Job Summary

236719: B-mercaptoethanol_C1, Import - Gaussian

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 C2H6OS
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
Cv 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  

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

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.