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	-553.314679592 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	0.8829 Debye
Server	(0)
CPU time	36462 sec

Step	Energy (au)
0	-553.310659018
1	-553.312143544
2	-553.313003939
3	-553.313503067
4	-553.313819163
5	-553.314162532
6	-553.314401202
7	-553.314527810
8	-553.314556975
9	-553.314488691
10	-553.314736717
11	-553.314774264
12	-553.314778055
13	-553.314778055
14	-553.314779002
15	-553.314779015
16	-553.314779016
17	-553.314779016
18	-553.314779016
19	-553.314779016
20	-553.314779016
21	-553.314779016
22	-553.314779016
23	-553.314779016
24	-553.314779016
25	-553.314779016
26	-553.314779016
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	12.14072	0.40497082819
b	3.37830	0.11268795828
c	2.87349	0.09584930919

Atom	Symbol	Charge
1	C	-0.060988
2	C	-0.186760
3	S	-0.193099
4	H	0.098860
5	H	0.134734
6	H	0.145335
7	O	-0.420679
8	H	0.259766
9	H	0.110530
10	H	0.112301

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	128.4138	25.1725
2	A	165.1215	46.2845
3	A	271.0564	0.7610
4	A	390.3765	93.7017
5	A	468.2905	10.6650
6	A	648.4625	7.0232
7	A	758.5354	1.8848
8	A	902.3548	4.3930
9	A	945.7970	20.0699
10	A	1065.3583	21.5990
11	A	1074.9636	85.3840
12	A	1183.5181	12.3994
13	A	1235.6433	4.6695
14	A	1310.8284	22.4267
15	A	1386.3130	7.4808
16	A	1412.0821	36.8847
17	A	1455.1346	9.4525
18	A	1496.6034	2.3443
19	A	2672.8880	0.7861
20	A	3001.8449	44.9382
21	A	3055.9731	4.0288
22	A	3067.8431	33.5637
23	A	3115.4331	9.4944
24	A	3789.7433	27.6207
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Mode	Frequency (cm-1)	IR Intensity	Raman Intensity
1	3605.809	25.58571036
2	2978.802	10.68033149
3	2947.253	31.91452110
4	2940.147	16.61866874
5	2843.593	27.85180923
6	2540.826	1.35786769
7	1456.111	2.10220524
8	1416.495	10.06542866
9	1385.652	34.17867817
10	1337.638	0.62413414
11	1281.904	17.98104764
12	1205.571	5.59927329
13	1158.607	11.07460658
14	1047.409	94.15672559
15	1036.081	7.56187231
16	931.675	17.62807189
17	877.697	4.38158852
18	750.539	0.83320711
19	634.340	6.95004482
20	471.975	1.77995519
21	359.879	93.65853253
22	267.211	0.91367251
23	-42.777	38.05603437
24	55.949	32.69386211
25	7028.697	2.54268538
26	5883.705	0.55972070
27	5781.972	0.77876190
28	5852.099	0.00832358
29	5644.803	0.28206831
30	4970.226	0.30467431
31	2911.739	11.20632310
32	2815.460	1.06170718
33	2734.598	1.29020225
34	2676.378	0.88322439
35	2549.331	0.06279545
36	2403.636	0.02574722
37	2315.758	0.05055645
38	2078.737	0.79318018
39	2074.154	0.06102948
40	1862.113	0.18427474
41	1752.389	0.09623057
42	1500.447	0.26542290
43	1260.031	4.50991915
44	928.169	0.00859442
45	682.807	2.44950720
46	533.246	0.00175531
47	-245.685	8.78956744
48	98.140	0.32560859
49	6905.176	0.00343857
50	6857.586	0.02283103
51	6183.276	0.07579745
52	6845.716	0.01874098
53	6171.406	0.44750436
54	6123.816	0.33506846
55	6791.588	0.02560624
56	6117.278	0.03788404
57	6069.688	0.24890202
58	6057.818	0.06204827
59	6462.631	0.00032829
60	5788.321	0.01601253
61	5740.731	0.00034193
62	5728.861	0.00503945
63	5674.733	0.00007914
64	5286.347	0.02315610
65	4612.036	0.00791426
66	4564.447	0.35897429
67	4552.577	0.19826676
68	4498.448	0.42765899
69	4169.491	0.00097447
70	5244.878	0.01454519
71	4570.568	0.37173468
72	4522.978	0.04369414
73	4511.108	0.09829089
74	4456.980	0.02658984
75	4128.023	0.00358487
76	2951.738	0.07915068
77	5201.825	0.47931892
78	4527.515	0.09075556
79	4479.925	0.01086866
80	4468.055	0.03471953
81	4413.927	0.04406998
82	4084.970	0.01148308
83	2908.685	0.49449822
84	2867.217	0.04622866
85	5176.056	0.65733226
86	4501.746	0.04246366
87	4454.156	0.01754417
88	4442.286	0.02625356
89	4388.158	0.00694030
90	4059.201	0.00595093
91	2882.916	0.28713969
92	2841.448	0.03921890
93	2798.395	1.14998346
94	5100.572	0.14168680
95	4426.261	0.09166554
96	4378.672	0.01538995
97	4366.801	0.03650942
98	4312.673	0.15997550
99	3983.716	0.03156570
100	2807.432	0.13070794
101	2765.963	0.13941752
102	2722.910	0.03672525
103	2697.141	0.09323667
104	5025.387	0.03993913
105	4351.076	0.06587265
106	4303.486	0.04156869
107	4291.616	0.01440920
108	4237.488	0.15503120
109	3908.531	0.07404821
110	2732.247	0.01094059
111	2690.778	0.00169897
112	2647.725	0.02421909
113	2621.956	0.03929674
114	2546.472	0.05257958
115	4973.261	0.46337885
116	4298.951	0.01113000
117	4251.361	0.08421034
118	4239.491	0.05073409
119	4185.363	0.06331397
120	3856.406	0.02784817
121	2680.122	0.04403588
122	2638.653	0.05382208
123	2595.600	0.06201996
124	2569.831	0.30591268
125	2494.346	0.21448406
126	2419.161	0.01969675
127	4864.707	0.02373014
128	4190.397	0.07594938
129	4142.807	0.07919791
130	4130.937	0.04484551
131	4076.809	0.41448903
132	3747.852	0.06908722
133	2571.567	0.01201110
134	2530.098	0.01843948
135	2487.046	0.28876136
136	2461.277	0.09134441
137	2385.792	0.06928272
138	2310.607	0.03655850
139	2258.482	0.01267773
140	4855.102	0.04302375
141	4180.791	0.09263531
142	4133.201	0.08430218
143	4121.331	0.11094183
144	4067.203	0.02700952
145	3738.246	0.15725588
146	2561.962	0.08330684
147	2520.493	0.10643946
148	2477.440	0.04563185
149	2451.671	0.09734819
150	2376.187	0.01735764
151	2301.002	0.07244932
152	2248.876	0.05559277
153	2140.322	0.20981753
154	4735.540	0.07347573
155	4061.230	0.02257311
156	4013.640	0.02184683
157	4001.770	0.10391888
158	3947.642	0.09457484
159	3618.685	0.09216124
160	2442.400	0.03543410
161	2400.932	0.01566144
162	2357.879	0.02166450
163	2332.110	0.10726632
164	2256.625	0.12477627
165	2181.440	0.00799077
166	2129.315	0.17003027
167	2020.761	0.04297346
168	2011.155	0.00780798
169	4692.098	0.00365820
170	4017.788	0.06787258
171	3970.198	0.05044834
172	3958.328	0.03069581
173	3904.200	0.07772579
174	3575.243	0.07155502
175	2398.958	0.03648521
176	2357.489	0.08594691
177	2314.437	0.09183520
178	2288.668	0.01600703
179	2213.183	0.15570098
180	2137.998	0.04303675
181	2085.873	0.02090206
182	1977.318	0.61716811
183	1967.713	0.25671405
184	1848.152	0.00964014
185	4548.279	0.01277534
186	3873.968	0.01920722
187	3826.379	0.04031110
188	3814.508	0.03541889
189	3760.380	0.02396671
190	3431.423	0.06228435
191	2255.139	0.01258178
192	2213.670	0.31341545
193	2170.617	0.01461315
194	2144.848	0.00997860
195	2069.364	0.01702016
196	1994.179	0.07106109
197	1942.053	0.00272033
198	1833.499	0.12531900
199	1823.894	0.04540875
200	1704.332	0.01122248
201	1660.890	0.06652247
202	4438.206	0.01141107
203	3763.896	0.01047899
204	3716.306	0.03959893
205	3704.436	0.01237351
206	3650.307	0.04690530
207	3321.351	0.03341924
208	2145.066	0.01925421
209	2103.597	0.07738761
210	2060.545	0.02753334
211	2034.776	0.00271607
212	1959.291	0.09145486
213	1884.106	0.00088518
214	1831.981	0.05470527
215	1723.426	0.04948244
216	1713.821	0.01986837
217	1594.260	0.01476591
218	1550.817	0.03984421
219	1406.998	4.14765949
220	4258.034	0.02047978
221	3583.724	0.13551971
222	3536.134	0.12077376
223	3524.264	0.05659127
224	3470.135	0.06170982
225	3141.178	0.01076225
226	1964.894	0.02846876
227	1923.425	0.11049561
228	1880.373	0.07379596
229	1854.603	0.03476901
230	1779.119	0.08317426
231	1703.934	0.03547701
232	1651.809	0.01559040
233	1543.254	0.02213743
234	1533.649	0.04227720
235	1414.087	5.63665692
236	1370.645	0.28665803
237	1226.826	0.03217188
238	1116.753	0.23709493
239	4180.120	2.64712765
240	3505.810	0.01016554
241	3458.220	0.12245218
242	3446.350	0.00194922
243	3392.221	0.03382827
244	3063.264	0.12329900
245	1886.980	0.01486935
246	1845.511	0.01585082
247	1802.459	0.10816451
248	1776.689	0.37778425
249	1701.205	0.07516232
250	1626.020	0.01489478
251	1573.895	0.77860117
252	1465.340	0.12187221
253	1455.735	2.05461254
254	1336.173	0.78861202
255	1292.731	0.18493561
256	1148.912	0.65888698
257	1038.839	0.15956979
258	858.667	1.86063657
259	4060.800	0.07563661
260	3386.489	0.05497717
261	3338.900	0.14059650
262	3327.029	0.09573744
263	3272.901	0.06358677
264	2943.944	0.00437642
265	1767.660	0.01355800
266	1726.191	0.02173249
267	1683.138	0.02138566
268	1657.369	0.05320572
269	1581.885	0.11279222
270	1506.700	0.01497579
271	1454.574	0.01638896
272	1346.020	0.11099877
273	1336.415	0.12942186
274	1216.853	0.40661360
275	1173.411	0.01672907
276	1029.592	0.28935147
277	919.519	0.17225108
278	739.347	0.01984222
279	661.433	0.62696917
280	3954.865	0.54660847
281	3280.555	0.15595882
282	3232.965	0.01652118
283	3221.095	0.01592694
284	3166.966	0.06982051
285	2838.010	0.03582132
286	1661.725	0.00233006
287	1620.256	0.05406599
288	1577.204	0.20677123
289	1551.435	0.14611660
290	1475.950	0.04889707
291	1400.765	0.35007013
292	1348.640	0.01525016
293	1240.085	0.03961837
294	1230.480	0.15553632
295	1110.919	0.01228529
296	1067.476	0.07417704
297	923.657	0.30983316
298	813.584	0.01275633
299	633.412	0.19028181
300	555.498	2.07067579
301	436.178	0.06242328
302	3918.157	1.33266350
303	3243.847	0.05319248
304	3196.257	0.01487825
305	3184.387	0.06032591
306	3130.259	0.28284148
307	2801.302	0.06258663
308	1625.017	0.02126617
309	1583.548	0.00594569
310	1540.496	0.08856288
311	1514.727	0.43773504
312	1439.242	0.61761035
313	1364.057	0.01196860
314	1311.932	0.15575209
315	1203.377	0.33410057
316	1193.772	0.18374341
317	1074.211	3.98709610
318	1030.769	0.49682496
319	886.949	0.04341322
320	776.876	0.09252696
321	596.704	0.48113891
322	518.790	8.89229947
323	399.470	2.46548287
324	293.535	4.28720680
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934