WebMO Job Summary

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	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-553.31102818 Hartree
ZPE	0.079199 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-553.225804 Hartree
Enthalpy	-553.224860 Hartree
Free Energy	-553.261796 Hartree
Cv	18.863 cal/mol-K
Entropy	77.737 cal/mol-K
Dipole Moment	0.8454 Debye
Server	(0)
CPU time	14161.7 sec

Step	Energy (au)
0	-553.306667874
1	-553.309801017
2	-553.311100289
3	-553.311127379
4	-553.311129961
5	-553.311130118
6	-553.311130140
7	-553.311130140
8	-553.311130140
9	-553.311130140
10	-553.311130140
11	-553.311130140
12	-553.311130140
13	-553.311130140
14	-553.311130140
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	27.27025	0.90963762671
b	2.42039	0.08073552004
c	2.28716	0.07629144560

Atom	Symbol	Charge
1	C	-0.226099
2	C	-0.012386
3	S	-0.195106
4	H	0.097723
5	H	0.132938
6	H	0.132938
7	O	-0.431631
8	H	0.265972
9	H	0.117825
10	H	0.117825

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A"	54.6041	33.2837
2	A"	130.1025	0.1193
3	A"	206.1107	120.4278
4	A'	233.5935	8.9234
5	A'	378.5205	7.2112
6	A'	748.7050	18.4248
7	A"	803.4893	0.6073
8	A'	860.9030	1.5897
9	A"	1023.5695	3.8855
10	A'	1041.5094	86.7239
11	A'	1052.3738	37.4332
12	A"	1209.2186	0.0987
13	A'	1233.7207	52.6110
14	A'	1286.7472	1.2813
15	A"	1309.7789	0.0423
16	A'	1447.6628	2.5510
17	A'	1494.3380	4.7143
18	A'	1526.1474	2.4895
19	A'	2678.4208	1.5965
20	A'	2992.5047	37.6989
21	A"	3024.9199	29.0583
22	A'	3067.0165	18.5029
23	A"	3122.2416	7.5684
24	A'	3838.0310	39.5034
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Mode	Frequency (cm-1)	IR Intensity	Raman Intensity
1	3676.949	32.08914363
2	2967.341	14.89421994
3	2877.796	5.23287727
4	2588.284	1.80947793
5	1483.141	1.14029224
6	1451.289	5.20303774
7	1391.347	1.66696769
8	1295.333	23.30448426
9	1166.760	24.93820452
10	1049.421	2.32478672
11	985.892	105.15062793
12	862.267	0.46078885
13	731.478	18.14330351
14	373.078	8.61785663
15	236.328	7.64982541
16	2980.460	12.24711494
17	2887.760	32.10986301
18	1282.340	0.03814085
19	1174.384	0.00225131
20	1004.148	2.35172761
21	785.138	0.92624600
22	291.154	148.37066873
23	82.489	331.42705789
24	690.894	4241.71650627
25	7186.821	5.04013178
26	5814.470	0.23791376
27	5587.873	0.29334900
28	5068.156	0.35259719
29	2974.333	0.73518010
30	2869.424	24.46918434
31	2769.885	9.28630765
32	2509.636	0.06290588
33	2405.502	0.66022215
34	2032.529	0.54041353
35	2024.320	0.19458413
36	1722.091	0.06603395
37	1457.631	0.32714030
38	747.067	2.26297918
39	473.139	0.00022766
40	5896.457	0.85323585
41	5752.301	0.24337360
42	2560.330	0.00905192
43	2345.401	0.03506637
44	2004.829	0.01453612
45	1578.925	0.01838187
46	499.372	11.84534872
47	537.248	0.69561709
48	1518.427	7.07258652
49	6905.048	0.00009010
50	6830.536	0.12073772
51	6059.521	0.00402084
52	6516.452	0.00025130
53	5745.437	0.01490170
54	5670.926	0.00046934
55	5364.178	0.00717177
56	4593.164	0.00344024
57	4518.652	0.40521867
58	4204.568	0.00028447
59	5332.369	0.00399803
60	4561.355	0.16477417
61	4486.843	0.00365298
62	4172.759	0.00225265
63	3020.485	1.08538157
64	5285.694	0.09789203
65	4514.679	0.09386172
66	4440.168	0.05914683
67	4126.084	0.00798783
68	2973.810	0.71304619
69	2942.001	3.83412900
70	5124.778	0.39312317
71	4353.764	0.02974786
72	4279.252	0.16011026
73	3965.168	0.03942899
74	2812.895	0.06323744
75	2781.085	0.33129479
76	2734.410	0.09784212
77	5071.752	0.23675619
78	4300.737	0.04261212
79	4226.225	0.05482472
80	3912.141	0.08278413
81	2759.868	0.15717847
82	2728.059	0.08581587
83	2681.384	0.39957808
84	2520.468	0.43313474
85	4890.405	0.11807312
86	4119.390	0.09210176
87	4044.879	0.42998787
88	3730.795	0.07106436
89	2578.521	0.00032046
90	2546.712	0.01945864
91	2500.037	0.07951867
92	2339.121	0.28043628
93	2286.094	0.21316249
94	4879.540	0.01013278
95	4108.526	0.00422529
96	4034.014	0.18626564
97	3719.930	0.04640121
98	2567.657	0.05170035
99	2535.847	0.03039571
100	2489.172	0.26750353
101	2328.257	0.35435331
102	2275.230	0.04959829
103	2093.883	1.35540590
104	4698.934	0.02840723
105	3927.920	0.05097088
106	3853.408	0.01678546
107	3539.324	0.13146718
108	2387.050	0.01334601
109	2355.241	0.01166544
110	2308.566	0.01623713
111	2147.650	0.00583355
112	2094.624	0.01121215
113	1913.277	0.00827319
114	1902.412	0.33455061
115	4586.736	0.06400533
116	3815.722	0.12351524
117	3741.210	0.01290177
118	3427.126	0.02646213
119	2274.852	0.00119858
120	2243.043	0.00685257
121	2196.368	0.03071390
122	2035.452	0.16705797
123	1982.426	0.02001037
124	1801.079	0.02638964
125	1790.214	0.11023368
126	1609.608	0.13524244
127	4216.551	0.09651970
128	3445.537	0.02922644
129	3371.025	0.00283698
130	3056.941	0.03451606
131	1904.668	0.01646946
132	1872.858	0.00779425
133	1826.183	0.02737483
134	1665.268	0.02277067
135	1612.241	0.12542122
136	1430.894	0.32556695
137	1420.030	0.54779271
138	1239.423	0.37970231
139	1127.225	0.19404459
140	4071.625	0.05471460
141	3300.610	0.00929127
142	3226.098	0.17843124
143	2912.014	0.01993741
144	1759.741	0.00308989
145	1727.932	0.03068437
146	1681.256	0.03464239
147	1520.341	0.13185038
148	1467.314	0.12370211
149	1285.967	0.11177737
150	1275.103	0.49030384
151	1094.497	0.46694020
152	982.299	1.70439491
153	612.114	0.03876923
154	6960.273	0.00010178
155	6189.258	0.85179168
156	6114.746	0.00140251
157	5800.662	0.00060729
158	4648.389	0.01268820
159	4616.580	0.81575799
160	4569.904	0.19220176
161	4408.989	0.12734611
162	4355.962	0.00171812
163	4174.615	0.08109231
164	4163.751	0.00097081
165	3983.145	0.00477472
166	3870.947	0.03804751
167	3500.762	0.00093444
168	3355.835	0.00082923
169	6862.951	0.00551572
170	6091.936	0.10796805
171	6017.425	0.53573142
172	5703.341	0.00000068
173	4551.067	0.92489238
174	4519.258	0.01070271
175	4472.583	0.00355005
176	4311.667	0.07760139
177	4258.641	0.01168346
178	4077.294	0.38476824
179	4066.429	0.03725306
180	3885.823	0.02106261
181	3773.625	0.00487220
182	3403.440	0.00038074
183	3258.513	0.02745743
184	6147.162	0.12309976
185	5147.810	0.00000425
186	4376.795	0.14112054
187	4302.284	0.11009743
188	3988.200	0.00151750
189	2835.926	0.00130950
190	2804.117	0.05287930
191	2757.442	0.44382672
192	2596.526	0.00214118
193	2543.500	0.00047842
194	2362.153	0.00405753
195	2351.288	0.00546402
196	2170.682	0.00046762
197	2058.484	0.00667138
198	1688.299	0.00003111
199	1543.372	0.00015060
200	4432.021	0.15517746
201	4334.699	0.02935368
202	5047.250	0.00179450
203	4276.235	0.06168965
204	4201.723	0.15273988
205	3887.639	0.00024039
206	2735.366	0.36439319
207	2703.557	0.00064145
208	2656.881	0.06444694
209	2495.966	0.00173853
210	2442.939	0.00415491
211	2261.592	0.02777932
212	2250.728	0.00856157
213	2070.122	0.00042224
214	1957.924	0.00044599
215	1587.739	0.00014722
216	1442.812	0.00029828
217	4331.460	0.01820390
218	4234.139	0.12603276
219	2518.998	0.06397025
220	4861.600	0.00004605
221	4090.586	0.05136425
222	4016.074	0.10384854
223	3701.990	0.00007817
224	2549.717	0.00122295
225	2517.907	0.04391000
226	2471.232	0.01351381
227	2310.317	0.05859945
228	2257.290	0.01437391
229	2075.943	0.02329870
230	2065.079	0.00004934
231	1884.472	0.00002633
232	1772.274	0.01386356
233	1402.090	0.01398152
234	1257.163	0.00662287
235	4145.811	0.11660629
236	4048.489	0.00423411
237	2333.348	0.03860944
238	2232.788	0.00535002
239	4641.520	0.00010872
240	3870.506	0.01005456
241	3795.994	0.02602749
242	3481.910	0.00000438
243	2329.637	0.00151417
244	2297.827	0.27550605
245	2251.152	0.00384183
246	2090.236	0.00409311
247	2037.210	0.00092272
248	1855.863	0.01369852
249	1844.999	0.00016640
250	1664.392	0.00136772
251	1552.194	0.01413498
252	1182.010	0.00046264
253	1037.083	0.91486761
254	3925.731	0.02899564
255	3828.409	1.21139489
256	2113.268	0.20989884
257	2012.708	0.04154888
258	1827.059	0.14393319
259	4044.142	1.89322030
260	3273.127	0.00669657
261	3198.615	0.00012194
262	2884.531	0.00092883
263	1732.258	0.02153148
264	1700.449	0.00002850
265	1653.774	0.06495890
266	1492.858	0.00125911
267	1439.831	0.00794767
268	1258.484	0.29691096
269	1247.620	0.00347487
270	1067.014	0.07259872
271	954.816	0.00926578
272	584.631	0.21057661
273	439.704	0.00195199
274	3328.352	0.00648365
275	3231.031	0.15849792
276	1515.890	0.38447246
277	1415.329	1.31756984
278	1229.680	0.09188135
279	1009.600	0.82611273
280	3968.134	0.00977701
281	3197.119	0.03702686
282	3122.607	0.05269885
283	2808.523	0.00687698
284	1656.250	0.02200408
285	1624.441	0.03672606
286	1577.765	0.00002868
287	1416.850	0.22009703
288	1363.823	0.05866867
289	1182.476	0.13506395
290	1171.612	0.00187976
291	991.006	0.04867777
292	878.808	0.00106471
293	508.623	0.04427290
294	363.696	0.01152082
295	3252.344	0.13310343
296	3155.022	0.07154990
297	1439.881	0.12567620
298	1339.321	0.60053598
299	1153.672	0.21065476
300	933.592	0.13268537
301	336.213	1.48059879
302	3892.635	0.01458114
303	3121.621	0.00601963
304	3047.109	0.18683716
305	2733.025	0.01306545
306	1580.751	0.01018424
307	1548.942	0.03128772
308	1502.267	0.02988842
309	1341.351	0.18459101
310	1288.325	0.08260385
311	1106.978	0.06595655
312	1096.113	1.67242352
313	915.507	0.19219087
314	803.309	0.01006939
315	433.125	0.00005667
316	288.198	0.23786766
317	3176.846	0.23582819
318	3079.524	0.24217858
319	1364.383	0.12543874
320	1263.823	2.22179707
321	1078.174	0.68952969
322	858.093	1.70906905
323	260.715	5.77922527
324	184.707	8.81938422
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929