WebMO Job Summary
495808: C14H15O5N3 Biginelli product B conformer 1, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry
C
14
H
15
N
3
O
5
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-1082.84000827 Hartree
Dipole Moment
6.2704 Debye
Server
batch (508837)
CPU time
1307.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.3670842
0.01224461090
b
0.1902709
0.00634675406
c
0.1557186
0.00519421339
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
57.5402
20.0407
2
N
162.7070
74.5632
3
C*
138.8794
76.5181
4
N
123.8878
70.6057
5
C*
140.2894
139.0724
6
C*
97.5147
84.0693
7
C*
157.0948
76.9623
8
O
-44.1688
532.2789
9
O
139.2656
134.2693
10
C*
60.4373
55.2003
11
C*
14.7540
19.7504
12
H*
1.0251
9.7821
13
H*
1.2766
6.8146
14
H*
1.3301
7.2266
15
H*
4.0884
6.4706
16
H*
3.9825
5.9158
17
C*
23.7955
27.9854
18
H*
2.5246
6.8278
19
H*
2.5646
5.7703
20
H*
0.9643
6.9549
21
H*
4.7884
5.9230
22
O
33.2669
406.1356
23
H*
3.6680
9.4435
24
H*
5.2913
6.6419
25
C*
140.3504
169.9725
26
C*
116.9184
166.6029
27
C*
142.2766
101.8167
28
C*
117.5092
167.4255
29
C*
121.7145
162.7621
30
C*
128.6397
165.9482
31
H*
7.8094
8.1293
32
H*
7.2157
4.8223
33
H*
8.0370
4.4070
34
N
-110.8650
264.7261
35
O
-266.0133
705.5186
36
O
-265.0775
706.8138
37
H*
8.4209
9.5198
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE.