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	-553.313279846 Hartree
ZPE	0.079622 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-553.228001 Hartree
Enthalpy	-553.227056 Hartree
Free Energy	-553.262547 Hartree
Cv	18.695 cal/mol-K
Entropy	74.696 cal/mol-K
Dipole Moment	0.7746 Debye
Server	(0)
CPU time	25221.8 sec

Step	Energy (au)
0	-553.311206121
1	-553.313154300
2	-553.313327429
3	-553.313350316
4	-553.313369739
5	-553.313374697
6	-553.313376256
7	-553.313376395
8	-553.313376401
9	-553.313376402
10	-553.313376402
11	-553.313376402
12	-553.313376402
13	-553.313376402
14	-553.313376402
15	-553.313376402
16	-553.313376402
17	-553.313376402
18	-553.313376402
19	-553.313376402
20	-553.313376402
21	-553.313376402
22	-553.313376402
23	-553.313376402
24	-553.313376402
25	-553.313376402
26	-553.313376402
27	-553.313376402
28	-553.313376402
29	-553.313376402
30	-553.313376402
31	-553.313376402
32	-553.313376402
33	-553.313376402
34	-553.313376402
35	-553.313376402
36	-553.313376402
37	-553.313376402
38	-553.313376402
39	-553.313376402
40	-553.313376402
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	26.73894	0.89191503277
b	2.35145	0.07843592917
c	2.26052	0.07540283085

Atom	Symbol	Charge
1	C	-0.167224
2	C	-0.088491
3	S	-0.169763
4	H	0.084119
5	H	0.147084
6	H	0.118998
7	O	-0.419208
8	H	0.257052
9	H	0.123233
10	H	0.114199

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	126.1455	7.1545
2	A	206.9405	27.0616
3	A	242.2844	4.0620
4	A	284.5074	115.8269
5	A	384.5899	6.2906
6	A	712.8840	6.6644
7	A	756.7793	4.7677
8	A	867.9302	8.3525
9	A	1020.8282	53.3953
10	A	1045.5863	93.2357
11	A	1059.2598	3.4814
12	A	1161.0273	30.6573
13	A	1261.7061	2.6931
14	A	1308.8520	7.0551
15	A	1371.8091	9.2210
16	A	1407.6096	27.6254
17	A	1474.3300	2.7894
18	A	1505.9081	2.5106
19	A	2663.8953	2.5570
20	A	3020.4084	27.2343
21	A	3049.3509	14.0394
22	A	3080.8534	14.9755
23	A	3110.7409	15.9121
24	A	3825.7535	33.7546
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Mode	Frequency (cm-1)	IR Intensity	Raman Intensity
1	3643.387	28.52943636
2	2984.309	9.84449633
3	2958.116	25.64708717
4	2929.106	1.09128592
5	2866.126	21.01737911
6	2532.194	3.29576228
7	1466.661	0.92741472
8	1430.559	1.85447947
9	1387.378	18.72113691
10	1325.213	1.81495845
11	1271.511	1.62589284
12	1233.320	1.62945395
13	1131.259	24.65837842
14	1042.343	8.90286196
15	1015.430	63.34862538
16	989.127	57.65284710
17	849.883	8.51883337
18	752.671	7.64029027
19	693.699	4.19212054
20	376.170	0.58395819
21	151.436	33.08305782
22	382.258	20.31794874
23	90.710	43.27765857
24	124.995	7.02652535
25	7114.801	4.05921044
26	5892.253	0.41324426
27	5809.624	0.40553942
28	5762.180	0.17051276
29	5688.469	0.27567594
30	4951.680	0.27031112
31	2940.898	19.21068166
32	2844.107	4.14133570
33	2723.351	0.41700528
34	2661.713	0.54074020
35	2545.483	0.05335214
36	2459.941	0.04384569
37	2259.455	0.10579742
38	2071.470	0.10474420
39	2023.059	0.33072937
40	1981.540	0.15831218
41	1696.458	0.01766983
42	1490.335	0.23391401
43	1400.599	0.34281105
44	752.191	0.10574816
45	334.051	4.64552814
46	474.169	0.01703359
47	348.222	0.15255602
48	246.737	0.02870651
49	6936.494	0.00838080
50	6906.607	0.05344220
51	6191.594	0.52684422
52	6875.104	0.00800121
53	6160.092	0.33718830
54	6130.204	0.09167507
55	6846.162	0.03721884
56	6131.149	0.08262373
57	6101.262	0.12945765
58	6069.759	0.07507229
59	6489.649	0.00003800
60	5774.636	0.01645989
61	5744.749	0.00122734
62	5713.246	0.00858596
63	5684.304	0.00063546
64	5331.662	0.01813848
65	4616.649	0.00670486
66	4586.762	0.47967056
67	4555.259	0.04927503
68	4526.316	0.33826830
69	4169.803	0.00102455
70	5300.083	0.00246411
71	4585.071	0.37183420
72	4555.183	0.05535115
73	4523.681	0.15864322
74	4494.738	0.00342065
75	4138.225	0.00276570
76	2980.238	5.06381451
77	5233.363	0.66320604
78	4518.350	0.09144874
79	4488.463	0.01268543
80	4456.961	0.07564553
81	4428.018	0.02330883
82	4071.505	0.00554909
83	2913.518	0.50088537
84	2881.940	0.07023688
85	5197.563	0.35560481
86	4482.550	0.10209229
87	4452.663	0.06091086
88	4421.160	0.04283832
89	4392.218	0.00646120
90	4035.704	0.01034403
91	2877.717	0.11880604
92	2846.139	0.04638050
93	2779.419	0.43922318
94	5134.606	0.08669115
95	4419.593	0.21764000
96	4389.705	0.14348667
97	4358.203	0.12609745
98	4329.260	0.11263716
99	3972.747	0.01195119
100	2814.760	0.03343434
101	2783.182	0.00607515
102	2716.462	0.04370746
103	2680.661	0.23152285
104	5087.460	0.00899547
105	4372.447	0.08649533
106	4342.559	0.00850522
107	4311.057	0.04203866
108	4282.114	0.15829827
109	3925.601	0.06616637
110	2767.614	0.02072389
111	2736.036	0.23924397
112	2669.316	0.00328737
113	2633.515	0.05042788
114	2570.558	0.01156881
115	4986.781	0.04960503
116	4271.768	0.09038775
117	4241.881	0.02456269
118	4210.378	0.07837384
119	4181.436	0.03853625
120	3824.923	0.06878356
121	2666.935	0.03987783
122	2635.357	0.00838486
123	2568.637	0.11599768
124	2532.836	0.37851751
125	2469.879	0.12747558
126	2422.733	0.09013871
127	4885.013	0.05357863
128	4170.001	0.09209193
129	4140.113	0.02026044
130	4108.611	0.13137711
131	4079.668	0.13003936
132	3723.155	0.13293693
133	2565.168	0.01272808
134	2533.590	0.01697940
135	2466.869	0.13168439
136	2431.069	0.38752150
137	2368.112	0.14331923
138	2320.966	0.04545684
139	2220.287	0.27794961
140	4871.340	0.02032145
141	4156.327	0.02010082
142	4126.440	0.03868768
143	4094.937	0.01977957
144	4065.995	0.12781100
145	3709.482	0.02296677
146	2551.494	0.09406975
147	2519.916	0.01603842
148	2453.196	0.14057637
149	2417.395	0.10555282
150	2354.438	0.01762009
151	2307.292	0.02463246
152	2206.614	0.02648393
153	2104.846	0.08893309
154	4846.582	0.00894909
155	4131.569	0.16123727
156	4101.682	0.07886131
157	4070.179	0.10896409
158	4041.237	0.27751997
159	3684.724	0.00453891
160	2526.736	0.02683989
161	2495.158	0.01135544
162	2428.438	0.08591779
163	2392.637	0.05843454
164	2329.680	0.00748902
165	2282.534	0.03251204
166	2181.856	0.05794611
167	2080.088	0.10806718
168	2066.415	1.46791140
169	4693.684	0.00916877
170	3978.671	0.02872104
171	3948.784	0.03114746
172	3917.281	0.10848463
173	3888.339	0.02474544
174	3531.825	0.11499712
175	2373.838	0.02916780
176	2342.260	0.01688611
177	2275.540	0.00638358
178	2239.739	0.06042461
179	2176.782	0.05612492
180	2129.636	0.01040739
181	2028.958	0.02097626
182	1927.190	0.15718530
183	1913.516	0.02426539
184	1888.758	0.00208420
185	4582.533	0.00947428
186	3867.520	0.02048818
187	3837.633	0.05804568
188	3806.130	0.05897057
189	3777.188	0.05321427
190	3420.675	0.01330618
191	2262.687	0.01956666
192	2231.109	0.20585142
193	2164.389	0.01291294
194	2128.588	0.09572190
195	2065.631	0.05412369
196	2018.485	0.06776997
197	1917.807	0.02716282
198	1816.039	0.03669659
199	1802.366	0.04301080
200	1777.608	0.00116510
201	1624.710	0.07306031
202	4538.638	0.00116008
203	3823.625	0.06349545
204	3793.737	0.04238838
205	3762.235	0.00517973
206	3733.292	0.00937539
207	3376.779	0.06385284
208	2218.792	0.00405583
209	2187.214	0.17700203
210	2120.494	0.01746128
211	2084.693	0.06957290
212	2021.736	0.17218830
213	1974.590	0.08754057
214	1873.911	0.01122471
215	1772.144	0.02994493
216	1758.470	0.00473135
217	1733.712	0.00089638
218	1580.814	0.00814970
219	1469.663	0.82815483
220	4210.343	0.01510362
221	3495.331	0.00440356
222	3465.443	0.00570563
223	3433.941	0.01578422
224	3404.998	0.00065710
225	3048.485	0.52706761
226	1890.498	0.00964771
227	1858.920	0.00613349
228	1792.200	0.01907113
229	1756.399	0.00576187
230	1693.442	0.00134557
231	1646.296	0.00531771
232	1545.617	0.00513089
233	1443.850	0.12149293
234	1430.176	2.58996089
235	1405.418	6.88360893
236	1252.520	0.09473125
237	1141.369	0.17837726
238	1097.474	0.38228757
239	4110.261	1.19625897
240	3395.248	0.03758673
241	3365.361	0.04733910
242	3333.858	0.02303323
243	3304.916	0.08465266
244	2948.403	0.00244084
245	1790.415	0.00985766
246	1758.837	0.00711348
247	1692.117	0.27235551
248	1656.316	0.29319490
249	1593.359	0.27550477
250	1546.213	0.00452068
251	1445.535	3.25126790
252	1343.767	0.11915877
253	1330.094	1.10612379
254	1305.336	0.64048438
255	1152.438	0.72789937
256	1041.287	21.06443796
257	997.391	1.82854596
258	669.097	0.46313129
259	4068.038	0.04772756
260	3353.025	0.02157702
261	3323.138	0.00267308
262	3291.635	0.01178636
263	3262.693	0.12627687
264	2906.180	0.01622185
265	1748.193	0.00368587
266	1716.614	0.00933150
267	1649.894	0.03503434
268	1614.094	0.11823082
269	1551.136	0.02170302
270	1503.991	1.21007427
271	1403.312	8.36663646
272	1301.544	0.07133383
273	1287.871	0.55223462
274	1263.113	1.09638477
275	1110.215	0.46080682
276	999.064	0.53051417
277	955.168	0.13329460
278	626.874	0.00553094
279	526.792	0.69456493
280	4032.694	0.07651147
281	3317.681	0.05819373
282	3287.794	0.06711104
283	3256.291	0.00725221
284	3227.349	0.01224910
285	2870.836	0.08312803
286	1712.849	0.00412369
287	1681.270	0.06045026
288	1614.550	0.03762681
289	1578.750	0.03209734
290	1515.793	0.38068989
291	1468.647	0.05956223
292	1367.968	1.99730805
293	1266.200	0.70140211
294	1252.527	1.07857594
295	1227.769	0.25045011
296	1074.871	0.49616681
297	963.720	0.06264879
298	919.825	0.17869259
299	591.530	0.00598914
300	491.448	0.76321305
301	449.225	0.12471190
302	3951.899	0.09020860
303	3236.886	0.01388834
304	3206.999	0.05721084
305	3175.496	0.03643483
306	3146.554	0.13514307
307	2790.041	0.00717835
308	1632.054	0.01583558
309	1600.475	0.00931226
310	1533.755	0.10008030
311	1497.955	0.04113859
312	1434.998	0.03156529
313	1387.852	0.05826235
314	1287.173	0.01982476
315	1185.405	0.06153740
316	1171.732	1.23518014
317	1146.974	0.88255793
318	994.076	0.10752742
319	882.925	0.09756277
320	839.030	0.04246491
321	510.735	0.00514957
322	410.653	0.14729909
323	368.430	0.01368820
324	333.086	0.07735276
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST