WebMO Job Summary

236727: F-mercaptoethanol_C1 opt to B, 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 -553.314684285 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 25974.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -553.314779016  
1 -553.314779016  
2 -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 -0.060104  
2 C -0.186556  
3 S -0.193334  
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 128.4136 25.1763
2 A 165.1191 46.2849
3 A 271.0568 0.7610
4 A 390.3658 93.6988
5 A 468.2901 10.6637
6 A 648.4617 7.0231
7 A 758.5352 1.8847
8 A 902.3546 4.3931
9 A 945.7964 20.0703
10 A 1065.3577 21.6008
11 A 1074.9632 85.3822
12 A 1183.5167 12.3993
13 A 1235.6424 4.6695
14 A 1310.8273 22.4268
15 A 1386.3111 7.4814
16 A 1412.0815 36.8834
17 A 1455.1340 9.4524
18 A 1496.6032 2.3443
19 A 2672.8875 0.7861
20 A 3001.8460 44.9381
21 A 3055.9725 4.0280
22 A 3067.8397 33.5642
23 A 3115.4349 9.4942
24 A 3789.7542 27.6211
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 3604.988 24.25038246
2 2978.590 11.45848687
3 2947.074 33.11338624
4 2940.836 16.06623509
5 2844.012 29.46776128
6 2540.715 1.31947296
7 1457.812 2.07068704
8 1417.253 9.64206148
9 1387.315 33.45262702
10 1338.473 0.54314272
11 1282.727 18.65688478
12 1206.139 5.41128720
13 1159.264 11.19841330
14 1043.686 67.27568010
15 1039.813 39.38587409
16 931.679 17.63581802
17 877.364 4.66086753
18 750.412 0.86973923
19 634.016 7.18043465
20 471.958 1.75857092
21 352.095 91.11502185
22 265.424 0.92479969
23 -47.284 44.77317760
24 52.565 31.96189406
25 7027.043 2.54208523
26 5883.278 0.55952997
27 5781.432 0.77872494
28 5851.567 0.00836820
29 5644.062 0.28201156
30 4970.003 0.30465984
31 2913.362 11.67400732
32 2817.264 1.06234642
33 2737.304 1.29407905
34 2679.014 0.88154063
35 2551.118 0.06283794
36 2405.139 0.02576409
37 2317.032 0.05058563
38 2078.209 0.79294800
39 2074.735 0.06104819
40 1862.131 0.18427701
41 1751.714 0.09619403
42 1500.200 0.26538095
43 1259.659 4.03993397
44 926.718 0.00858283
45 667.619 2.39549690
46 529.435 0.00174369
47 -255.817 9.13920003
48 90.510 0.30054413
49 6905.189 0.00343772
50 6857.594 0.02282013
51 6183.275 0.07586119
52 6845.727 0.01874671
53 6171.407 0.44738972
54 6123.812 0.33511265
55 6791.600 0.02559910
56 6117.281 0.03787717
57 6069.686 0.24887040
58 6057.818 0.06208299
59 6462.642 0.00032823
60 5788.322 0.01601147
61 5740.727 0.00034246
62 5728.860 0.00503847
63 5674.733 0.00007914
64 5286.357 0.02316031
65 4612.038 0.00791651
66 4564.443 0.35897751
67 4552.576 0.19845505
68 4498.449 0.42779180
69 4169.491 0.00097487
70 5244.888 0.01454437
71 4570.569 0.37179666
72 4522.974 0.04372381
73 4511.107 0.09828172
74 4456.980 0.02659178
75 4128.022 0.00358555
76 2951.737 0.07921261
77 5201.836 0.47933995
78 4527.516 0.09077934
79 4479.921 0.01087431
80 4468.054 0.03472190
81 4413.927 0.04408118
82 4084.969 0.01148641
83 2908.685 0.49501450
84 2867.216 0.04626700
85 5176.065 0.65741358
86 4501.746 0.04247346
87 4454.151 0.01755090
88 4442.284 0.02625735
89 4388.157 0.00694106
90 4059.199 0.00595314
91 2882.914 0.28744728
92 2841.445 0.03924729
93 2798.393 1.15107681
94 5100.582 0.14169266
95 4426.262 0.09168008
96 4378.667 0.01539328
97 4366.800 0.03651453
98 4312.673 0.15999455
99 3983.715 0.03157209
100 2807.431 0.13083252
101 2765.961 0.13951425
102 2722.909 0.03675950
103 2697.138 0.09333425
104 5025.397 0.03993923
105 4351.077 0.06588214
106 4303.482 0.04158732
107 4291.615 0.01439855
108 4237.488 0.15504472
109 3908.530 0.07406042
110 2732.246 0.01095144
111 2690.776 0.00170016
112 2647.724 0.02423741
113 2621.953 0.03933047
114 2546.470 0.05261784
115 4973.271 0.46336759
116 4298.952 0.01113198
117 4251.356 0.08419211
118 4239.489 0.05076558
119 4185.363 0.06331883
120 3856.404 0.02785261
121 2680.120 0.04407593
122 2638.651 0.05385471
123 2595.598 0.06206476
124 2569.828 0.30615938
125 2494.344 0.21463111
126 2419.159 0.01970945
127 4864.717 0.02372475
128 4190.398 0.07594302
129 4142.803 0.07919073
130 4130.936 0.04483964
131 4076.809 0.41441742
132 3747.851 0.06908536
133 2571.566 0.01201661
134 2530.097 0.01844601
135 2487.045 0.28888745
136 2461.274 0.09138429
137 2385.791 0.06930389
138 2310.606 0.03656606
139 2258.480 0.01268098
140 4855.112 0.04301879
141 4180.793 0.09263326
142 4133.197 0.08433102
143 4121.330 0.11090869
144 4067.204 0.02700915
145 3738.245 0.15725961
146 2561.961 0.08337982
147 2520.492 0.10649246
148 2477.439 0.04567052
149 2451.669 0.09741715
150 2376.185 0.01736906
151 2301.000 0.07248524
152 2248.874 0.05561868
153 2140.321 0.20984989
154 4735.551 0.07346407
155 4061.231 0.02257163
156 4013.636 0.02184789
157 4001.769 0.10390501
158 3947.642 0.09456854
159 3618.684 0.09215907
160 2442.400 0.03546062
161 2400.930 0.01566738
162 2357.878 0.02167560
163 2332.108 0.10733389
164 2256.624 0.12482743
165 2181.439 0.00799355
166 2129.313 0.17008896
167 2020.760 0.04296912
168 2011.154 0.00781043
169 4692.109 0.00365696
170 4017.789 0.06786157
171 3970.194 0.05045472
172 3958.327 0.03067686
173 3904.201 0.07771008
174 3575.242 0.07154512
175 2398.958 0.03650821
176 2357.489 0.08596971
177 2314.436 0.09187960
178 2288.666 0.01601440
179 2213.182 0.15574586
180 2137.997 0.04304593
181 2085.871 0.02090669
182 1977.318 0.61695607
183 1967.712 0.25672667
184 1848.151 0.00963844
185 4548.289 0.01277259
186 3873.970 0.01920451
187 3826.375 0.04032615
188 3814.508 0.03539909
189 3760.381 0.02396106
190 3431.423 0.06227961
191 2255.138 0.01259168
192 2213.669 0.31354003
193 2170.617 0.01462237
194 2144.846 0.00998441
195 2069.363 0.01702728
196 1994.178 0.07108610
197 1942.052 0.00272116
198 1833.498 0.12528833
199 1823.893 0.04541633
200 1704.332 0.01122226
201 1660.890 0.06650343
202 4438.216 0.01140715
203 3763.897 0.01047800
204 3716.301 0.03959303
205 3704.434 0.01237232
206 3650.308 0.04689465
207 3321.349 0.03341408
208 2145.065 0.01926853
209 2103.596 0.07741159
210 2060.543 0.02754979
211 2034.773 0.00271687
212 1959.289 0.09148528
213 1884.104 0.00088548
214 1831.978 0.05471601
215 1723.425 0.04946627
216 1713.819 0.01986644
217 1594.258 0.01476291
218 1550.816 0.03982689
219 1406.997 4.14569706
220 4258.044 0.02047062
221 3583.725 0.13547938
222 3536.130 0.12072809
223 3524.263 0.05659464
224 3470.136 0.06168258
225 3141.178 0.01075895
226 1964.893 0.02848724
227 1923.424 0.11051211
228 1880.372 0.07382527
229 1854.601 0.03478114
230 1779.117 0.08318690
231 1703.932 0.03547871
232 1651.807 0.01559368
233 1543.253 0.02212202
234 1533.648 0.04226192
235 1414.086 5.63598287
236 1370.645 0.28647487
237 1226.825 0.03214877
238 1116.752 0.23687718
239 4180.120 2.64178025
240 3505.801 0.01014635
241 3458.206 0.12217129
242 3446.338 0.00195012
243 3392.212 0.03374575
244 3063.253 0.12304465
245 1886.969 0.01482441
246 1845.500 0.01579620
247 1802.447 0.10779755
248 1776.677 0.37649385
249 1701.193 0.07487668
250 1626.008 0.01483681
251 1573.883 0.77523336
252 1465.329 0.12120794
253 1455.724 2.45129478
254 1336.162 0.78398650
255 1292.720 0.18357366
256 1148.901 0.65412854
257 1038.828 0.15816184
258 858.656 1.84094336
259 4060.811 0.07559426
260 3386.492 0.05494028
261 3338.896 0.14045224
262 3327.029 0.09573237
263 3272.903 0.06353258
264 2943.944 0.00437414
265 1767.660 0.01355952
266 1726.191 0.02172245
267 1683.138 0.02138293
268 1657.368 0.05319899
269 1581.884 0.11274006
270 1506.699 0.01496552
271 1454.574 0.02655178
272 1346.020 0.11080357
273 1336.415 0.12928486
274 1216.853 0.40600958
275 1173.411 0.01669797
276 1029.592 0.28882938
277 919.518 0.17183682
278 739.347 0.01977192
279 661.423 0.61685160
280 3954.873 0.54580391
281 3280.554 0.15569568
282 3232.959 0.01649039
283 3221.092 0.01590497
284 3166.965 0.06970296
285 2838.007 0.03574848
286 1661.722 0.00232598
287 1620.253 0.05393368
288 1577.201 0.20634051
289 1551.430 0.14580340
290 1475.946 0.04875667
291 1400.761 0.34887957
292 1348.636 0.01519081
293 1240.082 0.03919050
294 1230.477 0.15466379
295 1110.915 0.01222389
296 1067.474 0.09642575
297 923.654 0.30781799
298 813.581 0.01264607
299 633.409 0.18771255
300 555.485 1.98330390
301 436.176 0.06033144
302 3918.168 1.33120286
303 3243.848 0.05313328
304 3196.253 0.01484813
305 3184.386 0.06025655
306 3130.260 0.28247301
307 2801.301 0.06250303
308 1625.017 0.02125278
309 1583.548 0.00593853
310 1540.495 0.08847964
311 1514.725 0.43732039
312 1439.241 0.61674223
313 1364.056 0.01194362
314 1311.930 0.16869169
315 1203.377 0.33298525
316 1193.771 0.18327238
317 1074.210 3.97429826
318 1030.768 0.49472899
319 886.949 0.04322519
320 776.875 0.09202513
321 596.704 0.47694191
322 518.779 8.60794890
323 399.470 2.59070961
324 293.533 4.79159755
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

Quote

THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY