WebMO Job Summary
385249: C22H28O6N3FS crestor, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
22
H
28
FN
3
O
6
S
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1968.77235944 Hartree
ZPE
0.490611 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1968.248130 Hartree
Enthalpy
-1968.247186 Hartree
Free Energy
-1968.350617 Hartree
C
v
125.473 cal/mol-K
Entropy
217.690 cal/mol-K
Dipole Moment
9.8349 Debye
Server
batch (396434)
CPU time
46605.9 sec
Geometry Sequence Energies
Step
Energy
0
-1968.49929831
1
-1968.60002782
2
-1968.67604218
3
-1968.72554282
4
-1968.74342724
5
-1968.75456358
6
-1968.76135401
7
-1968.76352380
8
-1968.76475752
9
-1968.76459346
10
-1968.76534657
11
-1968.76617961
12
-1968.76665350
13
-1968.76825369
14
-1968.76939904
15
-1968.77045888
16
-1968.76798877
17
-1968.77078907
18
-1968.77113268
19
-1968.77114882
20
-1968.77187142
21
-1968.77203431
22
-1968.77228101
23
-1968.77232509
24
-1968.77234020
25
-1968.77235364
26
-1968.77235789
27
-1968.77235889
28
-1968.77235929
29
-1968.77235944
30
-1968.77235944
31
-1968.77235944
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.17602
0.00587139520
b
0.05161
0.00172152430
c
0.04245
0.00141597958
Partial Charges
Atom
Symbol
Charge
1
C
-0.137370
2
C
0.278768
3
C
0.058164
4
C
0.199071
5
N
-0.551504
6
C
0.699081
7
N
-0.537394
8
N
-0.667834
9
S
1.247867
10
O
-0.536390
11
O
-0.515990
12
C
-0.640999
13
H
0.209733
14
H
0.200927
15
H
0.238590
16
C
-0.304933
17
H
0.174790
18
H
0.174360
19
H
0.202624
20
C
0.077745
21
C
-0.163148
22
C
-0.208997
23
C
0.388175
24
C
-0.206715
25
C
-0.158839
26
H
0.154320
27
H
0.146492
28
F
-0.294917
29
H
0.152530
30
H
0.188017
31
C
-0.210171
32
C
-0.147889
33
C
0.136300
34
H
0.115995
35
O
-0.656991
36
H
0.428220
37
C
-0.304138
38
C
0.138374
39
O
-0.663850
40
H
0.428429
41
C
-0.371521
42
C
0.596889
43
O
-0.555561
44
H
0.417719
45
O
-0.481755
46
H
0.196640
47
H
0.179072
48
H
0.131301
49
H
0.155007
50
H
0.134545
51
H
0.129436
52
H
0.187557
53
H
0.145009
54
C
-0.450124
55
H
0.162339
56
H
0.144609
57
H
0.139590
58
C
-0.443436
59
H
0.148786
60
H
0.138346
61
H
0.165051
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
11.8178
0.2513
2
A
15.0759
0.0970
3
A
25.5048
0.8543
4
A
34.7830
1.1891
5
A
38.4419
0.2815
6
A
47.7616
0.1480
7
A
52.3977
0.4766
8
A
52.9593
1.9464
9
A
64.3447
1.1774
10
A
66.0726
0.3081
11
A
72.9462
0.2138
12
A
77.5364
1.4242
13
A
89.8713
4.0327
14
A
111.2110
1.1826
15
A
118.2065
1.7253
16
A
127.0357
0.8231
17
A
129.1741
0.2111
18
A
150.8454
0.9263
19
A
166.5024
1.3186
20
A
169.5390
1.9437
21
A
178.5870
0.6292
22
A
204.2306
0.3309
23
A
209.0815
2.1485
24
A
214.7629
3.8854
25
A
218.5847
0.2637
26
A
231.0985
1.3341
27
A
249.2716
0.4897
28
A
260.7884
0.9906
29
A
269.4331
2.5763
30
A
285.4617
2.1304
31
A
291.2502
2.8287
32
A
300.7555
0.1088
33
A
309.1467
0.0903
34
A
320.8225
1.5758
35
A
343.6906
3.1085
36
A
349.2856
0.9273
37
A
355.2360
0.9423
38
A
369.2436
2.4182
39
A
377.4535
3.5484
40
A
386.4072
0.5153
41
A
415.0511
4.6690
42
A
429.6944
0.0143
43
A
434.2880
1.0222
44
A
459.1600
7.8602
45
A
468.6631
5.7042
46
A
482.2996
54.9698
47
A
494.4498
33.9614
48
A
507.0249
11.9369
49
A
511.2381
11.4375
50
A
527.3622
14.8940
51
A
544.1503
40.0532
52
A
564.4578
36.9189
53
A
574.8485
33.5714
54
A
577.8117
20.6873
55
A
581.8575
27.0746
56
A
627.1312
224.4143
57
A
642.3345
9.0218
58
A
649.4077
12.3645
59
A
660.2320
3.7601
60
A
674.0177
58.0505
61
A
693.0295
4.2708
62
A
714.3452
74.7285
63
A
723.2488
7.8132
64
A
740.4213
26.1195
65
A
746.3711
3.2686
66
A
764.2981
136.2135
67
A
799.4941
1.7155
68
A
819.6927
34.1755
69
A
833.7224
3.6933
70
A
844.3348
9.8732
71
A
854.9473
21.2226
72
A
861.1319
27.4948
73
A
873.7820
11.5017
74
A
877.6594
18.7217
75
A
885.2159
14.6827
76
A
904.1024
10.7471
77
A
910.1470
19.8618
78
A
946.6363
1.8271
79
A
950.6361
5.9135
80
A
959.9807
7.1155
81
A
975.9728
11.2306
82
A
978.8026
92.8021
83
A
989.3741
10.8883
84
A
1005.0495
58.7827
85
A
1008.3966
11.6004
86
A
1014.1499
9.1831
87
A
1028.4358
38.5787
88
A
1036.1256
3.8748
89
A
1043.8350
6.6039
90
A
1085.8240
23.1006
91
A
1101.9113
10.0930
92
A
1105.9447
22.1166
93
A
1118.3705
23.4915
94
A
1129.0538
2.6336
95
A
1132.0109
70.9112
96
A
1133.4480
147.6100
97
A
1153.0334
31.9352
98
A
1158.8515
22.6621
99
A
1162.3791
20.4121
100
A
1190.5151
352.0126
101
A
1195.4474
45.9766
102
A
1203.3638
10.9199
103
A
1209.7463
23.0585
104
A
1215.2685
7.5940
105
A
1229.1610
34.0911
106
A
1257.8387
21.6968
107
A
1277.0962
15.6339
108
A
1283.6001
26.9302
109
A
1287.5030
137.0066
110
A
1293.1406
6.6188
111
A
1317.5583
18.9836
112
A
1330.5452
96.7557
113
A
1334.3712
75.3032
114
A
1341.9611
26.3073
115
A
1345.3700
21.9959
116
A
1347.5680
8.2881
117
A
1357.0393
86.9226
118
A
1363.4714
31.6834
119
A
1367.1361
19.8300
120
A
1373.2393
5.0485
121
A
1392.0691
23.9649
122
A
1406.1540
37.3289
123
A
1412.7918
8.6885
124
A
1418.8119
44.1481
125
A
1422.0443
77.2989
126
A
1426.7294
180.2597
127
A
1433.9781
291.9857
128
A
1443.4564
13.9216
129
A
1455.2748
33.0655
130
A
1460.2443
40.2122
131
A
1476.7616
23.0578
132
A
1477.3427
20.8225
133
A
1487.1574
72.0271
134
A
1488.7686
163.5544
135
A
1496.3673
66.7883
136
A
1501.5106
11.8757
137
A
1514.2339
1.7549
138
A
1517.0753
14.4524
139
A
1522.9122
1.2331
140
A
1528.6858
4.9946
141
A
1536.0755
84.7064
142
A
1543.3923
0.6296
143
A
1560.1920
136.9392
144
A
1574.1701
178.0711
145
A
1595.9471
448.2159
146
A
1642.2067
34.0312
147
A
1665.2650
83.4885
148
A
1725.8910
2.9438
149
A
1811.6826
238.1135
150
A
2905.1672
61.0502
151
A
2990.3381
40.0291
152
A
3045.4896
25.5026
153
A
3045.9870
14.5811
154
A
3054.3782
30.1432
155
A
3058.6568
7.1763
156
A
3075.1128
31.2204
157
A
3090.0523
4.5736
158
A
3092.0946
19.4168
159
A
3108.2630
24.5236
160
A
3110.5317
11.8257
161
A
3111.5185
9.9764
162
A
3116.5893
36.4062
163
A
3129.0425
14.6002
164
A
3146.1079
31.5182
165
A
3149.0340
13.6672
166
A
3161.9618
11.8804
167
A
3187.0376
0.6650
168
A
3189.4151
0.5013
169
A
3205.1216
0.7894
170
A
3215.6969
2.5751
171
A
3217.0708
4.5420
172
A
3220.3434
4.0067
173
A
3228.1578
4.5097
174
A
3237.2970
4.8444
175
A
3637.7782
539.5174
176
A
3656.7465
4.4929
177
A
3673.9293
43.5310
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU