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	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-553.310309688 Hartree
ZPE	0.079273 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-553.225269 Hartree
Enthalpy	-553.224325 Hartree
Free Energy	-553.260511 Hartree
Cv	18.694 cal/mol-K
Entropy	76.159 cal/mol-K
Dipole Moment	2.3127 Debye
Server	(0)
CPU time	31471.2 sec

Step	Energy (au)
0	-553.308126691
1	-553.310050106
2	-553.310382017
3	-553.310392342
4	-553.310396200
5	-553.310398442
6	-553.310402490
7	-553.310405635
8	-553.310405994
9	-553.310406006
10	-553.310406007
11	-553.310406008
12	-553.310406008
13	-553.310406009
14	-553.310406009
15	-553.310406009
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	12.56357	0.41907558595
b	3.17925	0.10604836497
c	2.79995	0.09339627884

Atom	Symbol	Charge
1	C	-0.118417
2	C	-0.157566
3	S	-0.155880
4	H	0.083437
5	H	0.136098
6	H	0.125883
7	O	-0.373343
8	H	0.246235
9	H	0.110990
10	H	0.102564

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	73.5821	12.4511
2	A	176.4267	7.5295
3	A	228.3053	98.0718
4	A	282.4456	35.1121
5	A	479.3313	12.6525
6	A	641.4614	4.2717
7	A	788.8373	0.8164
8	A	884.3487	9.0982
9	A	949.7692	3.4358
10	A	1050.4950	68.7946
11	A	1089.2425	46.0333
12	A	1175.2115	23.3533
13	A	1253.7540	4.9560
14	A	1323.6706	16.6947
15	A	1371.9457	9.7657
16	A	1417.2091	35.9733
17	A	1464.5751	4.6694
18	A	1501.0351	2.5240
19	A	2663.6914	2.8864
20	A	2965.9655	59.1165
21	A	3037.2086	19.0705
22	A	3069.6225	12.8406
23	A	3087.2263	24.4349
24	A	3821.2775	25.6896
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Mode	Frequency (cm-1)	IR Intensity	Raman Intensity
1	3645.173	20.01412124
2	2962.934	30.21390872
3	2933.239	7.51934266
4	2916.596	31.61771512
5	2830.431	53.65796329
6	2541.976	3.39320233
7	1462.064	0.84789023
8	1428.040	3.82708089
9	1404.763	37.16685399
10	1314.807	2.85174463
11	1283.463	13.22200214
12	1225.875	7.02464082
13	1146.261	16.94535577
14	1060.984	26.49204291
15	1030.984	70.29604501
16	930.811	5.31920348
17	880.113	5.16037682
18	764.719	2.81757707
19	628.734	4.67939833
20	468.264	4.66911545
21	301.423	0.74812381
22	105.968	35.51536287
23	183.934	106.30551026
24	40.869	12.86946510
25	7119.270	3.48160372
26	5880.255	0.11173508
27	5790.965	0.42400046
28	5742.251	0.21052577
29	5556.393	0.80457391
30	4972.865	0.26638346
31	2921.745	7.08452666
32	2826.247	5.25254634
33	2746.450	1.85423709
34	2638.364	1.68481840
35	2573.232	0.05267487
36	2436.849	0.01971102
37	2291.777	0.08654458
38	2106.125	0.53756167
39	2063.911	0.13067476
40	1854.869	0.14528327
41	1732.593	0.03858802
42	1543.761	0.04345332
43	1253.229	0.78367976
44	936.418	0.63316973
45	484.618	0.56553554
46	352.504	1.60776320
47	281.996	0.25058834
48	66.666	2.12268607
49	6908.504	0.00340549
50	6890.900	0.03796196
51	6156.849	0.69629369
52	6858.486	0.00206504
53	6124.435	0.35684484
54	6106.831	0.18065053
55	6787.243	0.03753371
56	6053.192	0.13680690
57	6035.588	0.07348665
58	6003.174	0.07665018
59	6484.969	0.00003346
60	5750.918	0.01723863
61	5733.314	0.00172810
62	5700.900	0.00432000
63	5629.657	0.00165008
64	5322.313	0.03958708
65	4588.261	0.13209495
66	4570.658	0.29527112
67	4538.244	0.01320571
68	4467.001	0.53790064
69	4164.727	0.00565969
70	5285.853	0.08075380
71	4551.801	0.17891311
72	4534.198	0.17353635
73	4501.784	0.19224360
74	4430.541	0.00311406
75	4128.267	0.00161702
76	2965.610	0.14712751
77	5238.487	0.59982117
78	4504.435	0.01206085
79	4486.832	0.02086012
80	4454.418	0.01799171
81	4383.175	0.02349816
82	4080.901	0.01498408
83	2918.244	2.83342412
84	2881.784	0.32204555
85	5193.223	0.34151219
86	4459.172	0.04077663
87	4441.568	0.02175576
88	4409.154	0.06894453
89	4337.911	0.00758366
90	4035.637	0.00254611
91	2872.981	1.24034108
92	2836.521	0.06170391
93	2789.155	1.59924167
94	5144.948	0.14594968
95	4410.897	0.19658377
96	4393.293	0.11790144
97	4360.879	0.03477696
98	4289.636	0.03535784
99	3987.362	0.04410783
100	2824.706	0.10898675
101	2788.246	0.12706464
102	2740.880	0.09187309
103	2695.616	0.36100707
104	5075.032	0.01755579
105	4340.980	0.10031072
106	4323.377	0.09490752
107	4290.963	0.11112274
108	4219.720	0.01076938
109	3917.445	0.01136194
110	2754.789	0.05966713
111	2718.329	0.10063310
112	2670.963	0.10063142
113	2625.700	0.20051376
114	2577.425	0.04133510
115	4996.489	0.03476779
116	4262.438	0.08346950
117	4244.834	0.00306979
118	4212.420	0.08006056
119	4141.177	0.11251702
120	3838.903	0.13742097
121	2676.247	0.04804754
122	2639.787	0.01142142
123	2592.421	0.11880528
124	2547.157	0.33629241
125	2498.882	0.05493435
126	2428.966	0.06483509
127	4910.520	0.05279735
128	4176.469	0.03507956
129	4158.865	0.03228664
130	4126.451	0.00750151
131	4055.208	0.59810693
132	3752.934	0.00145736
133	2590.278	0.14331029
134	2553.818	0.06882593
135	2506.452	0.25720127
136	2461.188	0.09377068
137	2412.913	0.00489575
138	2342.997	0.04753891
139	2264.454	0.14835065
140	4871.772	0.01968676
141	4137.721	0.18371272
142	4120.117	0.02972958
143	4087.704	0.12373462
144	4016.460	0.09314025
145	3714.186	0.12955036
146	2551.530	0.08449911
147	2515.070	0.02107154
148	2467.704	0.05336293
149	2422.441	0.36336348
150	2374.166	0.10541099
151	2304.249	0.05856907
152	2225.706	0.19710026
153	2139.737	0.60776512
154	4771.047	0.00291351
155	4036.995	0.02087233
156	4019.392	0.02437376
157	3986.978	0.05367379
158	3915.735	0.18189628
159	3613.461	0.01065658
160	2450.804	0.02307678
161	2414.344	0.06099246
162	2366.978	0.06553524
163	2321.715	0.00616777
164	2273.440	0.34062403
165	2203.523	0.06047589
166	2124.981	0.00331218
167	2039.012	0.28128996
168	2000.264	0.02510996
169	4705.626	0.00452539
170	3971.575	0.00607310
171	3953.971	0.05272977
172	3921.557	0.08276868
173	3850.314	0.02091599
174	3548.040	0.08572606
175	2385.384	0.07893007
176	2348.924	0.02380135
177	2301.558	0.05676131
178	2256.294	0.02457810
179	2208.019	0.01220245
180	2138.103	0.02594646
181	2059.560	0.02195510
182	1973.591	0.50249674
183	1934.844	0.07938556
184	1834.118	0.02894397
185	4610.115	0.00561283
186	3876.064	0.06076096
187	3858.460	0.01311053
188	3826.046	0.05947418
189	3754.803	0.01628024
190	3452.529	0.02792391
191	2289.872	0.00234518
192	2253.412	0.14475438
193	2206.046	0.10060303
194	2160.783	0.00495958
195	2112.508	0.04204514
196	2042.591	0.01360740
197	1964.049	0.03276275
198	1878.080	0.27692565
199	1839.332	0.06300199
200	1738.606	0.00394737
201	1673.186	0.02207245
202	4462.739	0.00198806
203	3728.688	0.09331333
204	3711.084	0.05656080
205	3678.670	0.03426195
206	3607.427	0.05653598
207	3305.153	0.06643853
208	2142.497	0.01311506
209	2106.037	0.06418261
210	2058.671	0.00603918
211	2013.407	0.01152456
212	1965.132	0.08557899
213	1895.215	0.02705154
214	1816.673	0.05418734
215	1730.704	0.01778942
216	1691.956	0.04844394
217	1591.231	0.09584337
218	1525.810	0.11856293
219	1430.299	0.58060286
220	4300.609	0.00923604
221	3566.558	0.08838501
222	3548.954	0.13647771
223	3516.540	0.01663955
224	3445.297	0.05599114
225	3143.023	0.00294683
226	1980.366	0.02420314
227	1943.906	0.08577945
228	1896.540	0.03748863
229	1851.277	0.05305486
230	1803.002	0.03753768
231	1733.085	0.00961455
232	1654.543	0.03357479
233	1568.574	0.03231870
234	1529.826	0.02388215
235	1429.100	0.07210855
236	1363.680	1.42495957
237	1268.169	0.16741393
238	1120.793	0.78445497
239	4103.723	0.33486424
240	3369.672	0.08988758
241	3352.068	0.05890193
242	3319.654	0.02070821
243	3248.411	0.18746300
244	2946.137	0.01156492
245	1783.481	0.02295694
246	1747.021	0.09925269
247	1699.655	0.03962808
248	1654.391	0.16106707
249	1606.116	0.05625718
250	1536.200	0.33268468
251	1457.657	0.98352560
252	1371.688	0.54291000
253	1332.941	0.06735375
254	1232.215	0.28586802
255	1166.794	1.24273465
256	1071.283	2.85321646
257	923.907	0.06688473
258	761.777	0.22652929
259	4049.583	0.81776205
260	3315.532	0.01851191
261	3297.928	0.06719550
262	3265.514	0.02098417
263	3194.271	0.17230377
264	2891.997	0.02257907
265	1729.340	0.01248989
266	1692.880	0.04234966
267	1645.514	0.06132030
268	1600.251	0.10915389
269	1551.976	0.17975988
270	1482.059	0.89077755
271	1403.517	4.37065195
272	1317.548	0.74509001
273	1278.800	0.71245495
274	1178.074	2.06610036
275	1112.654	0.04140784
276	1017.143	0.00398608
277	869.767	0.41241502
278	707.637	0.46634007
279	510.751	2.92710911
280	3997.704	0.02098970
281	3263.653	0.02794656
282	3246.049	0.05332879
283	3213.635	0.00720718
284	3142.392	0.10096118
285	2840.118	0.08720258
286	1677.462	0.01366845
287	1641.002	0.01702051
288	1593.636	0.11563520
289	1548.372	0.02313866
290	1500.097	1.48976097
291	1430.181	0.06062414
292	1351.638	0.24977333
293	1265.669	0.73787555
294	1226.922	0.03271129
295	1126.196	0.03758305
296	1060.775	2.73964657
297	965.264	0.98114370
298	817.888	0.14040392
299	655.758	0.08214934
300	458.872	0.08431912
301	404.732	0.36035297
302	3894.860	0.72533453
303	3160.808	0.19273304
304	3143.205	0.06141100
305	3110.791	0.03705026
306	3039.548	0.61519129
307	2737.273	0.16247287
308	1574.617	0.01793155
309	1538.157	0.05064254
310	1490.791	0.37311458
311	1445.528	0.14265827
312	1397.253	1.10018563
313	1327.336	2.86068979
314	1248.794	0.19438867
315	1162.825	0.36185710
316	1124.077	0.56828995
317	1023.351	11.33013150
318	957.931	0.09767591
319	862.419	0.36853965
320	715.044	0.30613089
321	552.913	0.07460194
322	356.028	4.04838753
323	301.887	12.94622298
324	250.009	7.42068641
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON