WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C22H28FN3O6S
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-1968.75634715 Hartree
ZPE	0.489095 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1968.232874 Hartree
Enthalpy	-1968.231929 Hartree
Free Energy	-1968.338940 Hartree
Cv	126.682 cal/mol-K
Entropy	225.222 cal/mol-K
Dipole Moment	6.2729 Debye
Server	batch (181828)
CPU time	133995.4 sec

Step	Energy
0	-1968.46213191
1	-1968.56759444
2	-1968.63870782
3	-1968.71951273
4	-1968.73540122
5	-1968.74411789
6	-1968.74698830
7	-1968.74440786
8	-1968.74782537
9	-1968.74802839
10	-1968.74849633
11	-1968.74916056
12	-1968.75022837
13	-1968.75107496
14	-1968.75122387
15	-1968.75242541
16	-1968.75333795
17	-1968.75083433
18	-1968.75400692
19	-1968.75462286
20	-1968.75508562
21	-1968.75395819
22	-1968.75568344
23	-1968.75574512
24	-1968.75613955
25	-1968.75608819
26	-1968.75630150
27	-1968.75632066
28	-1968.75633264
29	-1968.75634223
30	-1968.75634296
31	-1968.75634427
32	-1968.75634462
33	-1968.75634507
34	-1968.75634552
35	-1968.75634580
36	-1968.75634603
37	-1968.75634613
38	-1968.75634612
39	-1968.75634615
40	-1968.75548410
41	-1968.75634617
42	-1968.74140539
43	-1968.75634616
44	-1968.75595606
45	-1968.75634618
46	-1968.75472343
47	-1968.75634617
48	-1968.72798750
49	-1968.75634618
50	-1968.74946460
51	-1968.75634618
52	-1968.75630299
53	-1968.75634620
54	-1968.71353098
55	-1968.75634619
56	-1968.72639925
57	-1968.75634620
58	-1968.72206795
59	-1968.75634620
60	-1968.72330944
61	-1968.75634621
62	-1968.75229782
63	-1968.75634621
64	-1968.75468228
65	-1968.75634621
66	-1968.73280651
67	-1968.75634621
68	-1968.75623108
69	-1968.75634065
70	-1968.75634568
71	-1968.75634622
72	-1968.75400174
73	-1968.75634623
74	-1968.75138395
75	-1968.75634623
76	-1968.75616358
77	-1968.75634257
78	-1968.75634611
79	-1968.75634636
80	-1968.75634613
81	-1968.75634622
82	-1968.75634673
83	-1968.75634621
84	-1968.75634692
85	-1968.75634293
86	-1968.75634701
87	-1968.75634529
88	-1968.75634619
89	-1968.75634703
90	-1968.75634717
91	-1968.75634715
92	-1968.75634715
93	-1968.75634715
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.16873	0.00562822698
b	0.05451	0.00181825788
c	0.04381	0.00146134430

Atom	Symbol	Charge
1	C	-0.133132
2	C	-0.444203
3	H	0.145834
4	H	0.167418
5	H	0.142836
6	C	-0.445138
7	H	0.144763
8	H	0.144695
9	H	0.169844
10	C	0.283742
11	C	0.054846
12	C	0.191702
13	N	-0.533846
14	C	0.688288
15	N	-0.534071
16	N	-0.663731
17	C	-0.303160
18	H	0.174165
19	H	0.200636
20	H	0.174277
21	S	1.231319
22	C	-0.639094
23	H	0.210839
24	H	0.200743
25	H	0.239763
26	O	-0.506717
27	O	-0.535776
28	C	0.090310
29	C	-0.153225
30	C	-0.204168
31	C	0.386885
32	C	-0.194578
33	C	-0.134984
34	H	0.146348
35	H	0.151202
36	F	-0.294763
37	H	0.148353
38	H	0.144391
39	C	-0.238538
40	C	-0.049068
41	C	0.077174
42	C	-0.292144
43	C	0.141758
44	C	-0.378407
45	C	0.593454
46	O	-0.557826
47	H	0.415987
48	O	-0.477803
49	H	0.194641
50	H	0.175194
51	O	-0.646962
52	H	0.417807
53	H	0.100826
54	H	0.167638
55	H	0.145336
56	O	-0.628577
57	H	0.393047
58	H	0.113598
59	H	0.147730
60	H	0.142622
61	H	0.129900

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	12.6640	0.1788
2	A	13.8119	0.3930
3	A	16.1390	0.4621
4	A	18.9608	0.8607
5	A	33.7249	0.5615
6	A	36.7062	1.2070
7	A	38.3432	0.0413
8	A	46.6501	0.4196
9	A	48.2880	0.0737
10	A	59.7407	2.6430
11	A	69.0050	0.5429
12	A	75.1434	1.5219
13	A	77.1751	0.5438
14	A	93.8822	3.0145
15	A	100.9270	0.5082
16	A	122.9938	1.6437
17	A	134.2513	0.9808
18	A	141.8544	1.2003
19	A	166.1583	0.3640
20	A	181.6192	14.6373
21	A	184.2675	2.1860
22	A	193.1661	1.9269
23	A	200.3606	1.5247
24	A	211.7348	0.4595
25	A	222.2049	6.5651
26	A	231.1035	49.8398
27	A	234.8186	0.6727
28	A	245.1465	33.2349
29	A	259.2299	4.3618
30	A	261.2585	1.0316
31	A	280.8287	1.6594
32	A	288.1047	2.0086
33	A	298.4407	0.4852
34	A	314.1292	0.8281
35	A	318.0336	4.1499
36	A	340.5058	3.3403
37	A	349.3710	2.8631
38	A	356.5203	1.9419
39	A	365.0354	4.4247
40	A	378.0675	1.3665
41	A	398.2925	0.9614
42	A	412.7544	3.2688
43	A	425.9214	0.7261
44	A	429.3418	4.8400
45	A	434.5200	0.2172
46	A	468.8525	14.2000
47	A	474.0010	14.9036
48	A	482.4775	34.8284
49	A	498.2425	27.8943
50	A	516.9062	14.6781
51	A	531.6378	0.7005
52	A	552.3208	67.6495
53	A	559.4159	48.6785
54	A	569.8261	27.8144
55	A	580.5376	36.3443
56	A	597.9530	7.4751
57	A	610.2743	147.4696
58	A	642.8846	1.1474
59	A	661.7276	42.0379
60	A	664.3245	37.8317
61	A	689.9452	7.7345
62	A	712.4538	84.8434
63	A	719.0367	8.9593
64	A	729.6255	4.8642
65	A	749.4593	62.1901
66	A	764.3865	58.0627
67	A	797.6532	23.3839
68	A	826.2722	11.1045
69	A	827.3017	4.3784
70	A	836.0098	44.0232
71	A	841.5767	10.3617
72	A	854.7934	41.0787
73	A	860.9640	14.1957
74	A	872.0079	0.3650
75	A	894.7272	12.7780
76	A	910.0051	3.5288
77	A	914.5445	21.6022
78	A	944.2671	1.9627
79	A	953.2369	2.5793
80	A	960.1634	1.3460
81	A	971.6792	12.7548
82	A	975.3778	116.9539
83	A	977.4703	1.0548
84	A	1006.0986	45.5085
85	A	1011.7261	12.1330
86	A	1015.8187	34.4960
87	A	1035.7958	7.1818
88	A	1044.4670	17.3637
89	A	1079.9655	2.8918
90	A	1084.5538	68.6666
91	A	1102.5902	16.7565
92	A	1104.6047	58.3202
93	A	1114.9513	20.0177
94	A	1126.1681	3.1105
95	A	1128.5909	20.7461
96	A	1130.8114	36.9693
97	A	1134.9152	184.6787
98	A	1149.5003	32.3837
99	A	1163.4739	8.6489
100	A	1187.9895	299.5089
101	A	1191.5810	33.1434
102	A	1200.9301	17.6086
103	A	1204.7578	18.5830
104	A	1216.1774	6.7871
105	A	1243.8701	14.3922
106	A	1255.0032	29.8820
107	A	1266.2584	45.5992
108	A	1272.3773	42.9553
109	A	1286.4824	144.0613
110	A	1294.1664	55.7779
111	A	1314.2074	2.7769
112	A	1318.6467	7.5435
113	A	1328.6527	0.1664
114	A	1337.6836	147.1728
115	A	1341.9573	9.0955
116	A	1346.4188	37.4579
117	A	1356.0447	0.9946
118	A	1362.1121	31.9634
119	A	1368.0503	10.6992
120	A	1370.4983	2.7414
121	A	1381.1710	3.4418
122	A	1404.8874	20.2320
123	A	1407.8004	40.9111
124	A	1418.4823	7.9826
125	A	1423.4815	34.0189
126	A	1426.0823	500.1325
127	A	1428.6346	36.6750
128	A	1441.8353	75.2388
129	A	1445.0841	26.6611
130	A	1454.0005	20.3419
131	A	1472.7134	86.1067
132	A	1475.2846	8.1386
133	A	1482.7541	27.2214
134	A	1486.9053	113.3666
135	A	1500.5077	14.0302
136	A	1506.5130	1.9440
137	A	1515.2063	13.1400
138	A	1516.7620	1.4505
139	A	1523.2997	1.9093
140	A	1530.4772	3.0113
141	A	1535.3455	82.9821
142	A	1543.9209	0.9134
143	A	1560.8237	176.2607
144	A	1574.7108	153.5233
145	A	1599.0219	405.0235
146	A	1643.9131	24.7028
147	A	1667.4742	73.5413
148	A	1734.9381	4.5347
149	A	1816.7687	246.6627
150	A	2938.3469	69.1334
151	A	2974.2918	46.4520
152	A	3050.0130	28.9219
153	A	3054.0872	9.2525
154	A	3054.1353	24.6602
155	A	3057.4637	12.3252
156	A	3075.4618	29.9728
157	A	3082.4470	12.1497
158	A	3091.3914	5.1766
159	A	3104.9718	16.9090
160	A	3110.6778	10.3814
161	A	3114.7527	19.1504
162	A	3117.8926	45.9992
163	A	3133.9690	4.1204
164	A	3137.3125	9.6558
165	A	3142.3801	47.9853
166	A	3151.3095	13.7791
167	A	3177.4425	8.6041
168	A	3187.5765	0.6777
169	A	3204.5757	1.4891
170	A	3209.7281	6.7490
171	A	3218.6614	5.4128
172	A	3222.5761	6.6439
173	A	3226.8340	5.6296
174	A	3233.1184	3.7772
175	A	3667.5371	183.3946
176	A	3675.1361	13.0633
177	A	3741.6358	3.5480
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND