WebMO Job Summary
624959: C4H6O2N2 5-methyl-hydantoin B3LYP/6-311+G(2d,p), Ultra_Anharm - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) DIIS OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Connectivity int=ultrafine FREQ=(anharmonic,vibrot,readanharm)
Stoichiometry
C
4
H
6
N
2
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-416.170139726 Hartree
ZPE
0.108061 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-416.054811 Hartree
Enthalpy
-416.053866 Hartree
Free Energy
-416.093934 Hartree
C
v
26.849 cal/mol-K
Entropy
84.328 cal/mol-K
Dipole Moment
2.8279 Debye
Server
default (3975790)
CPU time
231954.9 sec
Geometry Sequence Energies
Step
Energy
0
-416.169972152
1
-416.170211350
2
-416.170213738
3
-416.170221279
4
-416.170224088
5
-416.170225736
6
-416.170226504
7
-416.170227165
8
-416.170227387
9
-416.170227558
10
-416.170227697
11
-416.170227730
12
-416.170227732
13
-416.170227732
14
-416.170227732
15
-416.170227732
16
-416.170227732
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.60461
0.12023684732
b
1.87243
0.06245754188
c
1.30215
0.04343504866
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
93.9126
4.1162
2
A
134.6935
0.8127
3
A
221.2208
0.2004
4
A
243.1597
5.3435
5
A
365.3808
61.8787
6
A
382.0774
16.5491
7
A
443.6165
21.5961
8
A
552.7938
93.0815
9
A
575.3783
63.9145
10
A
629.1281
13.7640
11
A
665.1185
12.9126
12
A
732.6426
5.9622
13
A
763.2262
13.5410
14
A
808.6386
9.8762
15
A
948.7913
11.4261
16
A
989.0503
26.0830
17
A
1048.7593
26.0472
18
A
1115.4927
13.8647
19
A
1126.7630
8.3047
20
A
1191.2915
62.9501
21
A
1292.0116
82.6730
22
A
1342.7521
50.6779
23
A
1354.8664
54.8443
24
A
1390.4176
93.8082
25
A
1412.2304
47.5795
26
A
1422.8396
20.6905
27
A
1494.2629
8.1522
28
A
1497.0863
1.5139
29
A
1800.4950
1012.7539
30
A
1837.8202
196.7593
31
A
3010.7378
14.9727
32
A
3038.9279
15.1897
33
A
3105.3688
15.6397
34
A
3118.7415
9.3369
35
A
3635.7811
84.1221
36
A
3648.0227
50.2468
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Anharmonic Vibrational Modes
Mode
Frequency (cm
-1
)
IR Intensity
1
3505.876
50.10714634
2
3469.939
55.19491631
3
2991.057
16.98172631
4
2974.145
10.53157993
5
2862.772
7.79613568
6
2886.109
17.53402841
7
1804.404
156.11140749
8
1765.462
615.76653573
9
1458.994
0.88404931
10
1462.354
0.45373277
11
1393.674
21.81456800
12
1378.992
46.67614263
13
1363.669
47.69507274
14
1331.140
19.67526389
15
1299.295
9.72173837
16
1257.392
43.22083639
17
1156.154
46.80187439
18
1104.030
2.10487992
19
1081.672
15.68690761
20
1029.028
19.22102591
21
965.468
22.81958967
22
929.304
11.55568712
23
797.969
6.35491763
24
759.307
9.18384868
25
723.111
9.59226043
26
654.452
8.22759222
27
619.347
11.75366232
28
619.583
9.81480294
29
490.364
114.24223400
30
477.559
9.49213469
31
383.154
13.86881909
32
184.981
30.77847903
33
261.003
5.06242773
34
210.556
2.83491655
35
122.845
0.18413786
36
27.816
6.95212015
37
6869.083
2.65328894
38
6801.504
2.72694128
39
5911.836
0.20880512
40
5862.205
0.43190030
41
5796.006
0.01354828
42
5645.746
0.92928679
43
3600.437
0.85738260
44
3519.813
0.46882032
45
2937.927
12.68325845
46
2926.134
0.07429763
47
2774.481
0.24010376
48
2753.492
0.15014892
49
2719.105
0.16097063
50
2640.554
0.54659489
51
2610.874
1.18950000
52
2519.500
0.02374305
53
2309.456
0.45428726
54
2201.645
0.13750227
55
2157.071
0.01354095
56
2055.716
0.07602803
57
1928.867
5.59009671
58
1857.738
0.74564278
59
1594.091
1.77871009
60
1514.278
2.25715647
61
1444.738
0.78032080
62
1310.104
0.07116331
63
1237.765
0.17607133
64
1129.255
2.89262508
65
1089.669
7.80892569
66
846.467
0.46629195
67
765.858
0.00950768
68
379.953
6.54716563
69
480.334
0.14094940
70
463.341
1.03298604
71
244.373
0.34279877
72
18.394
0.19496738
73
7283.804
0.01363573
74
6766.764
0.00026290
75
6754.523
0.00005004
76
6753.391
0.00024983
77
6741.150
0.00021184
78
6224.110
0.20044754
79
6686.951
0.00071989
80
6674.709
0.00054381
81
6157.669
0.05055773
82
6144.297
0.11189242
83
6658.761
0.01785780
84
6646.519
0.00183281
85
6129.479
0.02240117
86
6116.107
0.02272388
87
6049.666
0.04898365
88
5485.843
0.39775093
89
5473.601
0.72060553
90
4956.562
0.03891151
91
4943.189
0.00858935
92
4876.748
0.02052057
93
4848.558
0.11793763
94
5448.518
0.15878295
95
5436.276
0.16493504
96
4919.237
0.00712580
97
4905.864
0.00036095
98
4839.423
0.00641656
99
4811.233
0.04361052
100
3638.315
21.63651857
101
5145.109
0.00649759
102
5132.867
0.00140937
103
4615.828
0.13452599
104
4602.455
0.22066359
105
4536.014
0.08825949
106
4507.824
0.02312713
107
3334.907
0.03448689
108
3297.581
0.00022333
109
5142.286
0.02378517
110
5130.044
0.00040937
111
4613.004
0.17945052
112
4599.632
0.15967236
113
4533.191
0.12156926
114
4505.001
0.02562905
115
3332.083
0.02219700
116
3294.758
0.00650171
117
2991.349
0.36783474
118
5070.862
0.53593904
119
5058.621
0.00762985
120
4541.581
0.19324885
121
4528.208
0.02736135
122
4461.768
0.06536426
123
4433.577
0.02031903
124
3260.660
1.19664770
125
3223.335
0.40337514
126
2919.926
0.05533258
127
2917.103
0.12727715
128
5060.253
0.07977253
129
5048.012
0.01129178
130
4530.972
0.14355862
131
4517.599
0.21526410
132
4451.158
0.12940184
133
4422.968
0.06342972
134
3250.051
0.38814546
135
3212.725
0.23777544
136
2909.317
0.32630296
137
2906.493
0.20090319
138
2835.070
0.14641560
139
5038.440
0.16271522
140
5026.199
0.03615744
141
4509.159
0.07980724
142
4495.786
0.04092416
143
4429.345
0.05382264
144
4401.155
0.03251580
145
3228.238
0.09529999
146
3190.913
0.31922502
147
2887.504
0.01158602
148
2884.680
0.09679342
149
2813.257
0.47429012
150
2802.648
0.09833615
151
5002.889
0.02748439
152
4990.648
0.69924738
153
4473.608
0.03884608
154
4460.235
0.05646997
155
4393.794
0.04019161
156
4365.604
0.05684311
157
3192.687
0.97775028
158
3155.361
0.61981854
159
2851.953
0.01757454
160
2849.129
0.00944751
161
2777.706
0.07359241
162
2767.097
0.30105098
163
2745.284
0.99825973
164
4990.775
0.05390617
165
4978.533
0.41986053
166
4461.494
0.08200499
167
4448.121
0.10815159
168
4381.680
0.07981388
169
4353.490
0.11428968
170
3180.572
0.59605363
171
3143.247
0.06258419
172
2839.838
0.00847367
173
2837.015
0.02649294
174
2765.592
0.18364338
175
2754.982
0.35205512
176
2733.170
0.27351366
177
2697.618
0.12768742
178
4940.034
0.21190140
179
4927.793
0.21249294
180
4410.753
0.01223728
181
4397.380
0.06292828
182
4330.939
0.07170003
183
4302.749
0.10482121
184
3129.832
0.09725523
185
3092.507
0.08890051
186
2789.098
0.05995194
187
2786.274
0.03313490
188
2714.851
0.40951206
189
2704.242
0.05198427
190
2682.429
0.54736778
191
2646.878
0.76997131
192
2634.764
0.01883912
193
4839.314
0.07706727
194
4827.073
0.03846815
195
4310.033
0.03044263
196
4296.660
0.00583357
197
4230.219
0.01076631
198
4202.029
0.06024913
199
3029.112
0.26683215
200
2991.787
0.41470586
201
2688.378
0.00710882
202
2685.554
0.02243214
203
2614.131
0.35454519
204
2603.522
0.79517181
205
2581.709
1.65347938
206
2546.158
0.24173387
207
2534.044
0.39191738
208
2483.303
0.51184108
209
4774.786
0.13535583
210
4762.544
0.00519328
211
4245.504
0.03021193
212
4232.132
0.08102448
213
4165.691
0.11083418
214
4137.501
0.08740895
215
2964.583
0.07726343
216
2927.258
0.00714171
217
2623.849
0.05958933
218
2621.026
0.02811082
219
2549.603
0.42670758
220
2538.993
0.02950317
221
2517.181
0.05431089
222
2481.629
0.18111805
223
2469.515
0.04171689
224
2418.775
0.02491893
225
2318.054
0.09155141
226
4763.515
0.00474123
227
4751.274
0.00839725
228
4234.234
0.11737538
229
4220.862
0.07287781
230
4154.421
0.16117235
231
4126.231
0.17724327
232
2953.313
0.06133803
233
2915.988
0.05327196
234
2612.579
0.01146788
235
2609.756
0.08352054
236
2538.332
0.08712853
237
2527.723
0.17585928
238
2505.910
0.17401527
239
2470.359
0.03994714
240
2458.245
0.01768325
241
2407.504
0.13204827
242
2306.784
0.03459259
243
2242.256
0.00719312
244
4696.782
0.09993438
245
4684.540
0.01776624
246
4167.501
0.01207164
247
4154.128
0.04011304
248
4087.687
0.08623264
249
4059.497
0.08002146
250
2886.580
0.13631114
251
2849.254
0.26151643
252
2545.846
0.01675143
253
2543.022
0.03989582
254
2471.599
0.17169378
255
2460.990
0.27684217
256
2439.177
0.26113740
257
2403.626
0.15586796
258
2391.511
0.19669891
259
2340.771
0.21166954
260
2240.051
0.07479035
261
2175.522
0.10096772
262
2164.252
0.00426897
263
4637.073
0.06878309
264
4624.831
0.15867051
265
4107.792
0.01109477
266
4094.419
0.00290488
267
4027.978
0.01132288
268
3999.788
0.03523322
269
2826.871
0.22588250
270
2789.545
0.23877733
271
2486.137
0.00221401
272
2483.313
0.01362829
273
2411.890
0.28585145
274
2401.281
0.12560312
275
2379.468
0.22954631
276
2343.917
0.34447832
277
2331.802
0.67608035
278
2281.062
0.41749600
279
2180.342
0.35674671
280
2115.813
0.09175229
281
2104.543
0.04651817
282
2037.810
0.16435573
283
4596.814
0.15373413
284
4584.572
0.06430342
285
4067.533
0.02021360
286
4054.160
0.00346981
287
3987.719
0.04894130
288
3959.529
0.08485409
289
2786.612
0.01854440
290
2749.286
0.02355925
291
2445.878
0.03676105
292
2443.054
0.01147661
293
2371.631
0.12151320
294
2361.022
0.05966155
295
2339.209
0.93827784
296
2303.658
0.10469244
297
2291.543
0.19663042
298
2240.803
0.06690584
299
2140.083
0.17473261
300
2075.554
0.40184852
301
2064.284
0.02850838
302
1997.551
0.21744591
303
1937.842
3.37161429
304
4456.661
0.01647899
305
4444.420
0.03734516
306
3927.380
0.00630281
307
3914.007
0.02188626
308
3847.567
0.02878345
309
3819.376
0.02262089
310
2646.459
0.06145508
311
2609.134
0.24399170
312
2305.725
0.02663102
313
2302.902
0.04923006
314
2231.478
0.12429281
315
2220.869
0.13550395
316
2199.056
0.07037547
317
2163.505
0.15600170
318
2151.391
0.15534895
319
2100.650
0.09679708
320
1999.930
0.07323905
321
1935.402
0.15414307
322
1924.131
0.05612187
323
1857.398
4.23870272
324
1797.689
43.10718917
325
1757.430
4.16997778
326
4411.249
0.02705970
327
4399.007
0.01273142
328
3881.968
0.00054400
329
3868.595
0.00030370
330
3802.154
0.00040133
331
3773.964
0.04917122
332
2601.046
0.06255483
333
2563.721
0.01115548
334
2260.313
0.00025434
335
2257.489
0.00132586
336
2186.066
0.04783399
337
2175.457
0.02796988
338
2153.644
0.00136006
339
2118.093
0.02588630
340
2105.978
0.00625852
341
2055.238
0.03153417
342
1954.518
0.08727982
343
1889.989
0.02842573
344
1878.719
0.16737704
345
1811.986
0.65104017
346
1752.277
0.09484314
347
1712.018
0.00838914
348
1571.865
0.03054048
349
4380.665
0.08381143
350
4368.424
0.05727180
351
3851.384
0.00634441
352
3838.011
0.01762846
353
3771.570
0.00074354
354
3743.380
0.05447754
355
2570.463
0.13011420
356
2533.138
0.04991320
357
2229.729
0.00571041
358
2226.905
0.01053521
359
2155.482
0.10139186
360
2144.873
0.07022570
361
2123.060
0.39909023
362
2087.509
0.29395325
363
2075.395
0.53041419
364
2024.654
0.29465844
365
1923.934
1.42551944
366
1859.406
1.61601904
367
1848.135
0.39024098
368
1781.402
0.72476286
369
1721.693
1.15171357
370
1681.434
0.18970992
371
1541.281
0.32923501
372
1495.869
3.42404340
373
4313.141
0.17638884
374
4300.900
0.02244900
375
3783.860
0.01379560
376
3770.487
0.01011748
377
3704.046
0.00961740
378
3675.856
0.04192794
379
2502.939
0.48781033
380
2465.614
0.58258862
381
2162.205
0.00368827
382
2159.381
0.00635966
383
2087.958
0.18971183
384
2077.349
0.16221082
385
2055.536
0.34934930
386
2019.985
0.15371014
387
2007.871
0.47027768
388
1957.130
0.16683553
389
1856.410
13.71285824
390
1791.881
8.68598351
391
1780.611
2.86455572
392
1713.878
0.22308817
393
1654.169
0.79196858
394
1613.910
0.15510287
395
1473.757
1.40421705
396
1428.345
0.13241043
397
1397.761
6.60749957
398
4277.151
0.03090425
399
4264.909
0.38494978
400
3747.870
0.01140293
401
3734.497
0.00216665
402
3668.056
0.00188866
403
3639.866
0.03526876
404
2466.948
0.06325504
405
2429.623
1.20888631
406
2126.214
0.03276174
407
2123.391
0.00705618
408
2051.968
0.46810239
409
2041.358
0.67294329
410
2019.546
1.57494400
411
1983.994
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413
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1820.420
93.46154169
415
1755.891
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1392.354
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3694.120
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3586.116
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2413.199
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431
2375.873
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432
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434
1998.218
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435
1987.609
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436
1965.796
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437
1930.245
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1975.633
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1965.024
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1943.211
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3482.544
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1736.944
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1497.570
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1371.128
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529
1330.869
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530
1190.716
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540
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542
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3376.119
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2203.201
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545
2165.876
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547
1859.644
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1788.220
72.42231314
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1777.611
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1755.798
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551
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552
1708.133
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553
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556
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1414.140
2.33860477
558
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559
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562
1098.023
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563
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994.509
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808.997
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573
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578
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580
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818.538
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516.771
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500.074
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690
902.551
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337.072
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228.606
1.77650292
IR Spectrum
Peak Width (cm
-1
)
Quote
BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS