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	-553.313145214 Hartree
ZPE	0.079582 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-553.227903 Hartree
Enthalpy	-553.226959 Hartree
Free Energy	-553.262463 Hartree
Cv	18.701 cal/mol-K
Entropy	74.725 cal/mol-K
Dipole Moment	2.0303 Debye
Server	(0)
CPU time	31427.9 sec

Step	Energy (au)
0	-553.311139740
1	-553.313061038
2	-553.313212456
3	-553.313228516
4	-553.313240515
5	-553.313245155
6	-553.313246360
7	-553.313246474
8	-553.313246484
9	-553.313246484
10	-553.313246484
11	-553.313246484
12	-553.313246484
13	-553.313246484
14	-553.313246484
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	26.75112	0.89232131383
b	2.35144	0.07843559560
c	2.26169	0.07544185785

Atom	Symbol	Charge
1	C	-0.150611
2	C	-0.102064
3	S	-0.166309
4	H	0.080796
5	H	0.121614
6	H	0.144264
7	O	-0.415143
8	H	0.253564
9	H	0.129742
10	H	0.104146

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	128.5761	3.4674
2	A	201.7747	10.3579
3	A	237.4734	4.4822
4	A	287.1280	127.8304
5	A	384.0378	6.2999
6	A	714.7618	7.2157
7	A	756.0559	5.0858
8	A	870.7900	3.6554
9	A	1005.8536	65.2155
10	A	1047.0876	87.2000
11	A	1079.1663	14.4995
12	A	1151.8263	9.1729
13	A	1263.6032	2.5817
14	A	1307.7839	19.5156
15	A	1372.8038	11.4185
16	A	1403.6576	27.1238
17	A	1474.6925	2.6989
18	A	1506.0331	2.3986
19	A	2661.2008	3.5293
20	A	3001.0287	38.9871
21	A	3048.5977	18.8438
22	A	3091.8744	3.6604
23	A	3111.7123	18.3030
24	A	3825.0705	32.4293
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Mode	Frequency (cm-1)	IR Intensity	Raman Intensity
1	3642.233	26.07909976
2	2986.216	11.16215166
3	2952.127	13.91823559
4	2931.046	18.21768479
5	2861.505	21.65816196
6	2555.351	4.42292947
7	1464.587	0.84594203
8	1431.918	1.74474304
9	1388.975	31.44005427
10	1321.737	1.20812086
11	1266.973	7.64869929
12	1237.565	2.48077750
13	1127.469	7.33458942
14	1052.354	12.79016611
15	1015.518	79.15937315
16	984.217	60.41366345
17	864.779	3.15526206
18	752.457	10.55713763
19	700.663	3.39931863
20	348.795	40.58590480
21	41.392	19.03403975
22	419.410	24.17931728
23	288.663	6.21585619
24	125.670	3.56389522
25	7112.485	3.98224105
26	5929.788	0.03684957
27	5832.095	0.40943732
28	5752.889	0.31084931
29	5636.704	0.33504152
30	5004.086	0.26337615
31	2935.633	8.92075609
32	2842.866	5.05248869
33	2721.938	0.42637495
34	2656.684	0.65429492
35	2539.303	0.04819925
36	2466.467	0.07257841
37	2245.741	0.18163048
38	2104.900	0.03161215
39	2020.767	0.64269457
40	1965.167	0.10617504
41	1728.032	0.02441609
42	1493.426	0.40119362
43	1412.430	0.13247207
44	751.111	0.06088828
45	347.073	3.89304159
46	460.756	0.12615965
47	635.614	0.78262808
48	248.339	0.02979998
49	6936.783	0.02481856
50	6916.945	0.03523570
51	6203.587	0.70033620
52	6873.668	0.00385808
53	6160.310	0.31798343
54	6140.472	0.19461115
55	6826.099	0.04924082
56	6112.741	0.09848244
57	6092.903	0.02903568
58	6049.626	0.04716537
59	6486.271	0.00028978
60	5772.913	0.01877365
61	5753.075	0.00948862
62	5709.799	0.00372780
63	5662.230	0.00729968
64	5331.104	0.02123814
65	4617.745	0.07160239
66	4597.907	0.42116345
67	4554.631	0.03050236
68	4507.062	0.36925416
69	4167.234	0.00103255
70	5299.763	0.00504526
71	4586.405	0.25887219
72	4566.567	0.16903986
73	4523.290	0.14165820
74	4475.721	0.00509821
75	4135.893	0.00350755
76	2980.726	12.50291041
77	5228.728	0.57711630
78	4515.370	0.06414774
79	4495.532	0.03262664
80	4452.255	0.09588723
81	4404.686	0.04096188
82	4064.858	0.00010373
83	2909.691	0.68458092
84	2878.350	0.14012946
85	5197.874	0.44250551
86	4484.516	0.09362366
87	4464.678	0.02819085
88	4421.402	0.06656486
89	4373.833	0.00170811
90	4034.005	0.00088661
91	2878.837	0.29267987
92	2847.496	0.04930481
93	2776.461	0.77506349
94	5132.854	0.09939957
95	4419.496	0.34316515
96	4399.658	0.05743645
97	4356.382	0.24808235
98	4308.813	0.11972592
99	3968.985	0.01095252
100	2813.817	0.07812563
101	2782.476	0.06595887
102	2711.442	0.10673358
103	2680.588	0.35541037
104	5088.674	0.00939766
105	4375.316	0.05101789
106	4355.478	0.01759190
107	4312.201	0.01961711
108	4264.632	0.15718031
109	3924.804	0.08190811
110	2769.636	0.03370039
111	2738.296	0.21900713
112	2667.261	0.02458811
113	2636.407	0.01546960
114	2571.387	0.01579140
115	4976.897	0.04759117
116	4263.539	0.03782512
117	4243.701	0.04853760
118	4200.424	0.01574669
119	4152.855	0.02021317
120	3813.027	0.09043927
121	2657.859	0.02547069
122	2626.519	0.02949567
123	2555.484	0.12130795
124	2524.630	0.43587574
125	2459.610	0.12059558
126	2415.430	0.08797365
127	4904.237	0.02253039
128	4190.879	0.17485553
129	4171.041	0.08357765
130	4127.764	0.13045077
131	4080.195	0.23052692
132	3740.367	0.15388871
133	2585.199	0.00103513
134	2553.859	0.02347756
135	2482.824	0.05617331
136	2451.970	0.30768896
137	2386.950	0.10286009
138	2342.770	0.01874423
139	2230.993	0.12156821
140	4872.158	0.04265272
141	4158.800	0.04624180
142	4138.962	0.02300093
143	4095.685	0.02252730
144	4048.116	0.22264268
145	3708.288	0.01124037
146	2553.121	0.10252320
147	2521.780	0.00776060
148	2450.745	0.22780147
149	2419.891	0.10857855
150	2354.871	0.04794930
151	2310.691	0.03596399
152	2198.914	0.02127241
153	2126.254	0.05438747
154	4830.924	0.00778394
155	4117.566	0.12361846
156	4097.728	0.04494373
157	4054.451	0.06140442
158	4006.882	0.15642529
159	3667.054	0.01234495
160	2511.887	0.04754852
161	2480.546	0.01711213
162	2409.511	0.05249535
163	2378.657	0.21126775
164	2313.638	0.03287271
165	2269.457	0.00649094
166	2157.680	0.15651093
167	2085.020	0.07302212
168	2052.941	1.29263622
169	4695.861	0.01030953
170	3982.502	0.02719582
171	3962.664	0.05492268
172	3919.388	0.02092704
173	3871.819	0.05353544
174	3531.991	0.11080095
175	2376.823	0.02615667
176	2345.483	0.01725377
177	2274.448	0.00735984
178	2243.594	0.08081406
179	2178.574	0.05999316
180	2134.393	0.01277496
181	2022.616	0.02208999
182	1949.956	0.14021195
183	1917.878	0.02363339
184	1876.644	0.02305260
185	4581.126	0.00162471
186	3867.768	0.02764250
187	3847.930	0.04086138
188	3804.654	0.04128704
189	3757.085	0.05582836
190	3417.257	0.01233682
191	2262.089	0.02000400
192	2230.748	0.20788401
193	2159.714	0.01035430
194	2128.860	0.02269114
195	2063.840	0.14411398
196	2019.659	0.02300686
197	1907.882	0.01706239
198	1835.222	0.03716457
199	1803.144	0.00642454
200	1761.910	0.00825775
201	1626.846	0.06166753
202	4539.832	0.00487200
203	3826.474	0.17513512
204	3806.636	0.01501754
205	3763.360	0.05583297
206	3715.791	0.03073484
207	3375.963	0.06391973
208	2220.795	0.00866856
209	2189.454	0.18201332
210	2118.419	0.01707589
211	2087.566	0.10167636
212	2022.546	0.02565095
213	1978.365	0.17223128
214	1866.588	0.04910249
215	1793.928	0.01473896
216	1761.849	0.00878903
217	1720.615	0.00099587
218	1585.552	0.01197870
219	1470.818	0.57948890
220	4209.108	0.01430521
221	3495.750	0.01364024
222	3475.912	0.00472485
223	3432.636	0.02161105
224	3385.067	0.00162855
225	3045.239	0.01142520
226	1890.071	0.00898461
227	1858.730	0.00610763
228	1787.695	0.01577196
229	1756.842	0.00851686
230	1691.822	0.00689287
231	1647.641	0.00983889
232	1535.864	0.01130964
233	1463.204	0.02267502
234	1431.125	2.36187276
235	1389.891	2.20339873
236	1254.828	0.02690340
237	1140.094	0.31881697
238	1098.800	0.19217043
239	4112.198	1.03961114
240	3398.840	0.04069533
241	3379.002	0.01760730
242	3335.726	0.00540801
243	3288.157	0.10877910
244	2948.329	0.02594469
245	1793.161	0.01051845
246	1761.820	0.01066943
247	1690.786	0.25187706
248	1659.932	0.33554392
249	1594.912	0.23340601
250	1550.731	0.02166776
251	1438.954	2.23510856
252	1366.294	0.11230820
253	1334.216	1.43992805
254	1292.982	2.14515635
255	1157.918	3.18636737
256	1043.184	0.38854499
257	1001.890	2.11152989
258	671.166	0.44638204
259	4062.544	0.15241177
260	3349.186	0.00371284
261	3329.348	0.04977870
262	3286.071	0.04605784
263	3238.502	0.05938840
264	2898.674	0.01882788
265	1743.506	0.00337527
266	1712.166	0.02228594
267	1641.131	0.02803795
268	1610.277	0.19147523
269	1545.257	0.31326663
270	1501.077	0.23701550
271	1389.300	2.07033519
272	1316.640	2.08300231
273	1284.561	1.38371930
274	1243.327	0.07202743
275	1108.263	0.67582251
276	993.529	5.90855853
277	952.235	0.13737770
278	621.511	0.03422929
279	524.601	1.69424165
280	4026.845	0.01714317
281	3313.487	0.04913928
282	3293.649	0.02018696
283	3250.372	0.04317090
284	3202.803	0.07838781
285	2862.976	0.26950758
286	1707.808	0.00582470
287	1676.467	0.05174177
288	1605.432	0.06489564
289	1574.579	0.02526555
290	1509.559	1.20946230
291	1465.378	0.26300652
292	1353.601	0.08894356
293	1280.941	0.36009857
294	1248.862	0.26333306
295	1207.628	0.11248592
296	1072.565	2.49011005
297	957.831	0.04572613
298	916.537	0.27126256
299	585.813	0.00899441
300	488.903	0.34130405
301	439.248	0.15239526
302	3953.647	0.06572119
303	3240.288	0.02003658
304	3220.450	0.03709545
305	3177.174	0.04315062
306	3129.605	0.18914890
307	2789.777	0.01066911
308	1634.609	0.01606533
309	1603.269	0.00557790
310	1532.234	0.08915930
311	1501.380	0.22627712
312	1436.360	0.01438389
313	1392.179	0.07042206
314	1280.402	0.26756796
315	1207.742	0.01304569
316	1175.664	0.27612613
317	1134.430	0.41085013
318	999.366	5.21544673
319	884.632	0.19375950
320	843.338	0.14565775
321	512.614	0.00035766
322	415.704	0.09908647
323	366.050	0.05246769
324	330.351	0.03324870
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ