WebMO Job Summary

236725: I-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 -553.313081179 Hartree
ZPE 0.079399 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -553.227925 Hartree
Enthalpy -553.226981 Hartree
Free Energy -553.262731 Hartree
Cv 18.778 cal/mol-K
Entropy 75.242 cal/mol-K
Dipole Moment 1.9157 Debye
Server (0)
CPU time 25196.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -553.309561198  
1 -553.312234684  
2 -553.313160513  
3 -553.313178490  
4 -553.313181870  
5 -553.313182355  
6 -553.313182574  
7 -553.313182779  
8 -553.313182966  
9 -553.313183063  
10 -553.313183094  
11 -553.313183099  
12 -553.313183100  
13 -553.313183100  
14 -553.313183100  
15 -553.313183100  
16 -553.313183100  
17 -553.313183100  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 27.22708 0.90819763051
b 2.37950 0.07937157645
c 2.27874 0.07601058463

Partial Charges

Atom Symbol Charge
1 C -0.204683  
2 C -0.044880  
3 S -0.169561  
4 H 0.081188  
5 H 0.141312  
6 H 0.137598  
7 O -0.430160  
8 H 0.264152  
9 H 0.121038  
10 H 0.103997  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 120.9207 12.3267
2 A 204.4404 41.7305
3 A 211.9533 87.4383
4 A 245.8205 11.1788
5 A 382.8545 7.5147
6 A 718.2633 15.0885
7 A 764.7542 8.3024
8 A 879.2055 3.4945
9 A 1007.5834 6.1451
10 A 1034.9019 124.2568
11 A 1096.4837 10.8646
12 A 1210.3084 14.4072
13 A 1231.0206 23.6809
14 A 1288.9906 3.3933
15 A 1309.6419 0.6091
16 A 1438.5976 2.7685
17 A 1480.1910 3.5550
18 A 1519.0977 2.0691
19 A 2662.2278 3.2845
20 A 2991.3075 40.6690
21 A 3031.6438 28.4505
22 A 3067.2711 12.4088
23 A 3117.1895 8.7301
24 A 3837.4620 37.0321
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 3655.630 29.89803129
2 2976.620 13.01012690
3 2960.271 16.90384828
4 2897.172 33.78536588
5 2870.354 20.08568943
6 2559.169 4.04607930
7 1477.006 0.92957459
8 1438.437 0.93337308
9 1406.096 0.65667895
10 1278.261 0.24832945
11 1282.066 14.56168567
12 1194.017 7.58790562
13 1152.729 0.21424567
14 1071.696 8.05959940
15 1014.095 104.42163248
16 972.423 17.01766018
17 872.898 2.74495269
18 754.319 11.88761300
19 710.958 12.96991520
20 373.766 8.13584844
21 257.586 96.09940706
22 204.707 104.50689665
23 226.852 90.18114263
24 108.475 1.27712664
25 7139.899 5.13620940
26 5922.929 0.22462337
27 5779.218 0.59097366
28 5727.134 0.39747252
29 5599.322 0.26727122
30 5012.426 0.26795780
31 2965.524 6.79192653
32 2856.618 5.89132892
33 2769.888 10.52802528
34 2552.159 0.00689621
35 2502.133 0.02006521
36 2397.123 0.25209102
37 2352.742 0.00495803
38 2138.502 0.01179054
39 1988.960 1.55672715
40 1965.761 0.40938187
41 1744.862 0.03887194
42 1505.649 0.03961632
43 1422.091 0.39467332
44 746.628 0.95635409
45 495.048 0.01027510
46 405.509 2.86155350
47 457.079 3.57619461
48 231.980 4.69131310
49 6954.652 0.00018170
50 6904.733 0.00045711
51 6184.461 0.63943492
52 6869.106 0.01759076
53 6148.833 0.12145150
54 6098.915 0.10702738
55 6828.769 0.11193654
56 6108.497 0.00711576
57 6058.579 0.01313807
58 6022.951 0.40660429
59 6499.690 0.00001862
60 5779.417 0.02368830
61 5729.499 0.00903142
62 5693.872 0.00098140
63 5653.535 0.00522805
64 5356.560 0.00919215
65 4636.287 0.00368354
66 4586.369 0.00139275
67 4550.741 0.78837546
68 4510.405 0.47936025
69 4181.326 0.00156737
70 5317.653 0.00442496
71 4597.381 0.44274657
72 4547.462 0.07859176
73 4511.835 0.01741897
74 4471.499 0.00721424
75 4142.419 0.00291543
76 2999.289 1.41749895
77 5276.060 0.08131477
78 4555.787 0.13822645
79 4505.869 0.08259054
80 4470.241 0.00435814
81 4429.905 0.04032799
82 4100.825 0.00062648
83 2957.695 1.03372841
84 2918.789 1.85580152
85 5147.104 0.00017292
86 4426.831 0.19224104
87 4376.913 0.11267017
88 4341.286 0.05268380
89 4300.949 0.12196161
90 3971.870 0.00680156
91 2828.740 0.02343810
92 2789.833 0.05933874
93 2748.240 0.40719338
94 5126.453 0.30737027
95 4406.180 0.07791804
96 4356.262 0.03654382
97 4320.634 0.08636443
98 4280.298 0.14810948
99 3951.218 0.04286143
100 2808.088 0.03234020
101 2769.182 0.20024875
102 2727.588 0.08023366
103 2598.632 0.00363492
104 5068.483 0.16876824
105 4348.210 0.04291974
106 4298.292 0.05423041
107 4262.664 0.01733707
108 4222.328 0.10647913
109 3893.248 0.05494101
110 2750.118 0.20354419
111 2711.212 0.01167309
112 2669.618 0.41447237
113 2540.662 0.01717066
114 2520.011 0.40191473
115 5047.770 0.04323676
116 4327.498 0.02168251
117 4277.579 0.01893458
118 4241.952 0.12726397
119 4201.616 0.06846786
120 3872.536 0.00667100
121 2729.406 0.22972060
122 2690.499 0.01994457
123 2648.906 0.14515127
124 2519.950 0.04559409
125 2499.299 0.10403342
126 2441.329 0.43400751
127 4933.946 0.00598608
128 4213.673 0.22823518
129 4163.755 0.23751504
130 4128.127 0.00741833
131 4087.791 0.17954644
132 3758.712 0.22994374
133 2615.581 0.02798698
134 2576.675 0.03458759
135 2535.081 0.02694090
136 2406.126 0.01602103
137 2385.474 0.05027461
138 2327.504 0.02869376
139 2306.792 0.01915505
140 4872.364 0.04357720
141 4152.091 0.06649719
142 4102.173 0.05800578
143 4066.546 0.37562687
144 4026.209 0.49415123
145 3697.130 0.00319719
146 2554.000 0.02779217
147 2515.093 0.00102528
148 2473.500 0.19632599
149 2344.544 0.00755037
150 2323.892 0.17947302
151 2265.923 0.10936129
152 2245.210 0.06871163
153 2131.386 0.02936389
154 4845.045 0.06598902
155 4124.773 0.04564841
156 4074.855 0.04536633
157 4039.227 0.06672545
158 3998.891 0.05911336
159 3669.811 0.00421311
160 2526.681 0.04347365
161 2487.774 0.01505712
162 2446.181 0.10964589
163 2317.225 0.00365655
164 2296.574 0.33412733
165 2238.604 0.17845974
166 2217.892 0.04354122
167 2104.067 0.02576878
168 2042.485 0.11360768
169 4716.668 0.00203542
170 3996.395 0.02861542
171 3946.477 0.05346975
172 3910.849 0.06748429
173 3870.513 0.06693838
174 3541.433 0.11485631
175 2398.303 0.00301895
176 2359.397 0.01975313
177 2317.803 0.00320247
178 2188.847 0.13229096
179 2168.196 0.01445552
180 2110.226 0.00238429
181 2089.514 0.01536562
182 1975.689 0.07385783
183 1914.107 0.06619626
184 1886.789 0.01020213
185 4602.216 0.03373600
186 3881.944 0.01482238
187 3832.025 0.02838696
188 3796.398 0.21291958
189 3756.062 0.02753068
190 3426.982 0.01357901
191 2283.852 0.00454776
192 2244.945 0.22491890
193 2203.352 0.02213127
194 2074.396 0.08784844
195 2053.745 0.05704649
196 1995.775 0.01700065
197 1975.063 0.03404512
198 1861.238 0.04555021
199 1799.656 0.02157432
200 1772.338 0.00790468
201 1643.960 0.07714147
202 4555.725 0.04008604
203 3835.453 0.05688543
204 3785.534 0.00592857
205 3749.907 0.05081212
206 3709.571 0.01635597
207 3380.491 0.06634467
208 2237.361 0.00498938
209 2198.454 0.21854478
210 2156.861 0.02831742
211 2027.905 0.05668541
212 2007.254 0.15494178
213 1949.284 0.03329453
214 1928.572 0.00866709
215 1814.747 0.05250085
216 1753.165 0.01706485
217 1725.847 0.01207173
218 1597.469 0.01543659
219 1483.017 0.33673115
220 4220.316 0.10863496
221 3500.044 0.00474024
222 3450.126 0.01229345
223 3414.498 0.00095976
224 3374.162 0.00386011
225 3045.082 0.00652975
226 1901.952 0.01602931
227 1863.045 0.00490484
228 1821.452 0.00392385
229 1692.496 0.00029077
230 1671.845 0.02811762
231 1613.875 0.08252765
232 1593.163 0.02414469
233 1479.338 2.31749340
234 1417.756 0.52228377
235 1390.438 0.22269624
236 1262.060 0.08648609
237 1147.609 0.14325467
238 1101.118 1.03264629
239 4083.282 0.05969186
240 3363.010 0.01159910
241 3313.092 0.01115856
242 3277.464 0.04428952
243 3237.128 0.11504868
244 2908.048 0.02095109
245 1764.918 0.00598564
246 1726.012 0.02472633
247 1684.418 0.05253752
248 1555.462 0.00926463
249 1534.811 0.21933890
250 1476.841 1.29612874
251 1456.129 0.00712123
252 1342.304 0.09133744
253 1280.722 0.97526727
254 1253.404 0.16288785
255 1125.026 0.45635959
256 1010.575 10.15731397
257 964.084 1.11239330
258 628.675 0.04347610
259 4049.415 0.82954071
260 3329.143 0.02120193
261 3279.224 0.00984035
262 3243.597 0.12130756
263 3203.261 0.05122816
264 2874.181 0.07907591
265 1731.051 0.00603262
266 1692.144 0.03243293
267 1650.551 0.06863811
268 1521.595 0.14578392
269 1500.944 0.08253341
270 1442.974 0.39602031
271 1422.262 0.82949718
272 1308.437 2.31982738
273 1246.855 0.21174265
274 1219.537 1.54511550
275 1091.159 1.53356746
276 976.707 0.53393812
277 930.217 0.08200747
278 594.808 0.14557096
279 457.774 0.01872767
280 4041.902 0.77386468
281 3321.630 0.08361648
282 3271.711 0.00641566
283 3236.084 0.04267631
284 3195.748 0.01030582
285 2866.668 0.12646867
286 1723.538 0.01383962
287 1684.631 0.02607601
288 1643.038 0.03321834
289 1514.082 0.16614696
290 1493.431 0.02076567
291 1435.461 0.02504461
292 1414.749 1.01995852
293 1300.924 6.98594974
294 1239.342 0.45310431
295 1212.024 5.96170837
296 1083.646 0.24349120
297 969.195 0.06242074
298 922.704 0.08525425
299 587.295 0.07923666
300 450.261 0.11799523
301 416.394 4.72267237
302 3958.383 0.00446918
303 3238.110 0.03150815
304 3188.192 0.04078542
305 3152.564 0.17372161
306 3112.228 0.06096182
307 2783.149 0.01507294
308 1640.018 0.04182459
309 1601.112 0.00425416
310 1559.518 0.00058549
311 1430.563 0.03220501
312 1409.911 0.16846632
313 1351.941 0.19259846
314 1331.229 0.34782727
315 1217.404 0.26642084
316 1155.823 0.16514765
317 1128.504 0.14832376
318 1000.126 0.43607091
319 885.675 0.16705053
320 839.184 0.09273659
321 503.775 0.02601850
322 366.741 0.16367934
323 332.874 0.98043298
324 325.361 1.25585972
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

Quote

Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig