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	-553.311163659 Hartree
ZPE	0.079452 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-553.225862 Hartree
Enthalpy	-553.224918 Hartree
Free Energy	-553.261136 Hartree
Cv	18.772 cal/mol-K
Entropy	76.227 cal/mol-K
Dipole Moment	1.8238 Debye
Server	(0)
CPU time	14492.2 sec

Step	Energy (au)
0	-553.307735126
1	-553.310217435
2	-553.311201288
3	-553.311233050
4	-553.311253741
5	-553.311261944
6	-553.311264566
7	-553.311264864
8	-553.311264898
9	-553.311264922
10	-553.311264924
11	-553.311264925
12	-553.311264925
13	-553.311264925
14	-553.311264925
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	26.78123	0.89332567532
b	2.39154	0.07977318762
c	2.27165	0.07577408769

Atom	Symbol	Charge
1	C	-0.166154
2	C	-0.069419
3	S	-0.194448
4	H	0.095657
5	H	0.113974
6	H	0.137745
7	O	-0.416326
8	H	0.253909
9	H	0.127565
10	H	0.117496

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	87.0495	18.4702
2	A	139.2414	3.5501
3	A	227.0387	0.6810
4	A	283.6092	125.9215
5	A	381.2523	8.7740
6	A	744.4147	6.4629
7	A	789.6688	3.2744
8	A	849.4159	1.5576
9	A	1003.0870	27.8891
10	A	1049.6048	108.7788
11	A	1072.5527	15.1253
12	A	1134.5463	16.0365
13	A	1258.8006	12.0137
14	A	1305.4358	16.9628
15	A	1379.5798	14.2451
16	A	1412.0232	22.0635
17	A	1487.1064	3.8866
18	A	1513.6411	2.1611
19	A	2677.2976	1.7143
20	A	3006.4735	32.8562
21	A	3047.3604	22.8065
22	A	3086.7256	10.9353
23	A	3114.2465	13.9750
24	A	3825.0774	33.5099
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Mode	Frequency (cm-1)	IR Intensity	Raman Intensity
1	3648.694	27.71107092
2	2986.998	10.27878465
3	2956.493	23.28075016
4	2933.793	8.62508166
5	2860.915	31.10391279
6	2546.302	2.31688866
7	1471.077	1.95936105
8	1445.693	3.60966775
9	1387.923	32.57055815
10	1332.625	1.89500489
11	1266.369	0.73185238
12	1227.878	10.68206641
13	1111.189	19.65965409
14	1047.601	10.38456263
15	1015.615	115.77911297
16	977.286	8.71623049
17	818.744	0.99503680
18	774.038	3.40052406
19	725.621	7.24283804
20	408.762	4.23676204
21	132.023	32.57631246
22	292.105	46.37939005
23	36.001	14.53858979
24	-32.285	24.66334898
25	7126.876	3.98892827
26	5899.419	0.51698466
27	5819.980	0.47239064
28	5753.635	0.32381136
29	5638.879	0.32036659
30	4981.066	0.36756760
31	2945.969	10.57570979
32	2856.545	7.19363518
33	2730.167	0.54435577
34	2665.520	0.62554126
35	2545.122	0.08070507
36	2449.702	0.01946146
37	2214.371	0.23724962
38	2074.526	0.04078313
39	2022.190	1.59614101
40	1968.478	0.04561890
41	1632.971	0.08678463
42	1556.550	0.03048994
43	1444.506	0.23697478
44	748.335	0.05700556
45	403.846	5.87416713
46	452.072	0.01085571
47	39.417	5.47527979
48	-113.415	0.90808638
49	6939.324	0.00860690
50	6911.803	0.04730301
51	6200.972	0.51927655
52	6872.438	0.00422721
53	6161.607	0.52773649
54	6134.086	0.07429873
55	6831.551	0.04316902
56	6120.720	0.07394278
57	6093.199	0.08000566
58	6053.834	0.04801571
59	6502.375	0.00136629
60	5791.544	0.00204887
61	5764.023	0.00085327
62	5724.658	0.01487157
63	5683.771	0.00049960
64	5338.718	0.02417705
65	4627.888	0.00419441
66	4600.367	0.56315465
67	4561.001	0.05473312
68	4520.115	0.36332251
69	4190.939	0.00034709
70	5312.184	0.00659901
71	4601.353	0.67218924
72	4573.832	0.07772403
73	4534.467	0.25980265
74	4493.580	0.00404884
75	4164.404	0.00278574
76	3000.747	1.97860622
77	5237.101	0.55721122
78	4526.270	0.11737561
79	4498.749	0.01584586
80	4459.384	0.09728059
81	4418.497	0.02738867
82	4089.321	0.00886017
83	2925.664	0.62187111
84	2899.130	0.21440128
85	5204.657	0.46011377
86	4493.826	0.10240269
87	4466.305	0.03957802
88	4426.940	0.05986007
89	4386.053	0.00124151
90	4056.877	0.00917077
91	2893.221	0.39761369
92	2866.686	0.06734614
93	2791.603	0.69020682
94	5130.513	0.10115507
95	4419.682	0.26516140
96	4392.161	0.15178400
97	4352.796	0.26353501
98	4311.909	0.11842881
99	3982.733	0.00308898
100	2819.077	0.05422775
101	2792.542	0.04707437
102	2717.459	0.07759109
103	2685.016	0.35598465
104	5083.878	0.01032720
105	4373.047	0.08112598
106	4345.526	0.00347903
107	4306.161	0.03226286
108	4265.274	0.16044535
109	3936.098	0.07223055
110	2772.442	0.04311936
111	2745.907	0.38459584
112	2670.824	0.01809258
113	2638.380	0.02828914
114	2564.236	0.01235166
115	4959.624	0.06404091
116	4248.793	0.01226799
117	4221.272	0.00755030
118	4181.907	0.02589294
119	4141.020	0.10290390
120	3811.844	0.01193682
121	2648.187	0.02267684
122	2621.653	0.01948976
123	2546.569	0.13084472
124	2514.126	0.57520993
125	2439.982	0.18762134
126	2393.347	0.10135059
127	4897.630	0.01380761
128	4186.799	0.01775250
129	4159.278	0.01706470
130	4119.913	0.01620975
131	4079.026	0.01792955
132	3749.850	0.11032437
133	2586.194	0.08620251
134	2559.659	0.03449116
135	2484.576	0.07610880
136	2452.133	0.02462865
137	2377.989	0.01744494
138	2331.353	0.06651070
139	2207.099	0.02896460
140	4874.682	0.03179925
141	4163.851	0.12776626
142	4136.330	0.07695955
143	4096.965	0.07354733
144	4056.078	0.44655940
145	3726.902	0.02108289
146	2563.246	0.01284282
147	2536.711	0.02539493
148	2461.628	0.31790532
149	2429.185	0.10758837
150	2355.041	0.03239194
151	2308.405	0.03015719
152	2184.151	0.03922609
153	2122.158	0.29805985
154	4828.164	0.01195246
155	4117.334	0.05805727
156	4089.813	0.04739751
157	4050.447	0.03589252
158	4009.560	0.06258029
159	3680.385	0.00264313
160	2516.728	0.02686390
161	2490.193	0.02848812
162	2415.110	0.01598986
163	2382.667	0.29461173
164	2308.523	0.07747157
165	2261.888	0.01655604
166	2137.633	0.21157469
167	2075.640	0.05496872
168	2052.692	0.17610529
169	4674.493	0.00230554
170	3963.662	0.01080411
171	3936.141	0.01010788
172	3896.776	0.05354251
173	3855.889	0.03009581
174	3526.714	0.11173641
175	2363.057	0.01680706
176	2336.522	0.02273440
177	2261.439	0.02682153
178	2228.996	0.00510359
179	2154.852	0.00088788
180	2108.217	0.00988736
181	1983.962	0.01990862
182	1921.969	0.23906362
183	1899.021	0.02561071
184	1852.503	0.00249465
185	4614.746	0.00837176
186	3903.915	0.01610028
187	3876.394	0.09278257
188	3837.029	0.06656591
189	3796.142	0.11458590
190	3466.966	0.00019051
191	2303.310	0.02814736
192	2276.775	0.25414734
193	2201.692	0.01167499
194	2169.249	0.05661071
195	2095.105	0.16003949
196	2048.469	0.00478614
197	1924.215	0.01625198
198	1862.222	0.00630110
199	1839.274	0.01587669
200	1792.756	0.13894663
201	1639.085	0.00122398
202	4569.492	0.00575069
203	3858.661	0.04923586
204	3831.140	0.01850802
205	3791.775	0.11422053
206	3750.888	0.01481453
207	3421.712	0.02474939
208	2258.056	0.00200237
209	2231.521	0.00313506
210	2156.438	0.02135220
211	2123.995	0.11149406
212	2049.851	0.02107727
213	2003.215	0.09908508
214	1878.961	0.04116570
215	1816.967	0.02716998
216	1794.020	0.00619611
217	1747.502	0.00603366
218	1593.831	0.10674538
219	1534.084	0.02675953
220	4206.330	0.01984568
221	3495.499	0.00559120
222	3467.978	0.00589786
223	3428.613	0.03875789
224	3387.726	0.00326205
225	3058.550	0.03291300
226	1894.893	0.00968472
227	1868.359	0.00899040
228	1793.276	0.03171659
229	1760.832	0.01718769
230	1686.688	0.00738665
231	1640.053	0.00473575
232	1515.799	0.01428618
233	1453.805	0.04069598
234	1430.857	2.10458624
235	1384.339	0.08145739
236	1230.668	0.00119801
237	1170.921	0.02551275
238	1125.667	1.57859141
239	4108.687	1.17685184
240	3397.856	0.01668917
241	3370.335	0.05364757
242	3330.970	0.03233927
243	3290.083	0.10817358
244	2960.907	0.00292842
245	1797.250	0.01291365
246	1770.716	0.00785934
247	1695.632	0.21327661
248	1663.189	0.36575890
249	1589.045	0.39164563
250	1542.410	0.02647904
251	1418.155	1.41485595
252	1356.162	3.92026188
253	1333.214	0.36002725
254	1286.696	0.26905078
255	1133.025	0.69914493
256	1073.278	1.64988258
257	1028.024	0.38719113
258	664.861	0.64335645
259	4052.116	0.06595458
260	3341.285	0.00056304
261	3313.764	0.03241617
262	3274.399	0.01938552
263	3233.512	0.12723853
264	2904.336	0.01706407
265	1740.680	0.00154107
266	1714.145	0.03305251
267	1639.062	0.04834317
268	1606.619	0.09496930
269	1532.474	0.13620750
270	1485.839	0.03138800
271	1361.585	1.34177237
272	1299.591	8.47968760
273	1276.644	0.34975435
274	1230.126	0.08975513
275	1076.455	5.35345197
276	1016.707	0.26178471
277	971.453	0.30180872
278	608.291	0.00792422
279	510.648	0.94821887
280	3964.319	0.02185292
281	3253.488	0.08789392
282	3225.967	0.00477497
283	3186.602	0.01262983
284	3145.715	0.02006739
285	2816.539	0.04512005
286	1652.882	0.00668595
287	1626.348	0.04429532
288	1551.265	0.04268584
289	1518.821	0.02661733
290	1444.677	0.11995621
291	1398.042	0.07079190
292	1273.788	0.02904608
293	1211.794	0.07341297
294	1188.846	0.19379666
295	1142.328	0.19279294
296	988.657	0.07625761
297	928.910	0.23676477
298	883.656	0.01740581
299	520.494	0.01614460
300	422.851	0.03888362
301	366.280	0.05036635
302	3912.127	0.08009919
303	3201.296	0.10289579
304	3173.775	0.09008316
305	3134.410	0.39423676
306	3093.523	1.52434471
307	2764.347	0.06420134
308	1600.691	0.00181231
309	1574.156	0.01055321
310	1499.073	0.04415481
311	1466.629	0.05429149
312	1392.485	0.14573325
313	1345.850	0.19411555
314	1221.596	0.08720528
315	1159.602	0.32995847
316	1136.654	0.67553254
317	1090.137	1.77510157
318	936.465	0.64265869
319	876.718	0.08947393
320	831.464	0.45314572
321	468.302	0.04840141
322	370.659	0.12561570
323	314.088	0.00589911
324	226.291	0.43174545
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO