WebMO Job Summary
598542: C14H15O5N3 Biginelli product A 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
-1082.82080925 Hartree
Dipole Moment
5.3252 Debye
Server
batch (611589)
CPU time
1445.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.3448442
0.01150276436
b
0.2026587
0.00675996659
c
0.1482099
0.00494375012
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
57.9409
19.7114
2
N
160.5375
93.6501
3
C*
144.7620
76.0821
4
N
-63.2547
406.3896
5
C*
169.7945
161.6557
6
C*
55.8771
18.5875
7
C*
162.0638
90.1698
8
O
-69.2067
597.8090
9
O
112.5393
157.9170
10
C*
61.6845
58.2145
11
C*
14.0079
19.5521
12
H*
0.9346
9.7607
13
H*
1.2488
7.8273
14
H*
1.1005
6.9603
15
H*
3.8948
4.9030
16
H*
4.0487
6.0790
17
H*
2.9801
2.5395
18
C*
24.7843
38.4015
19
H*
2.1892
4.3329
20
H*
2.2104
4.0964
21
H*
2.1052
8.4633
22
O
-55.3127
544.3918
23
H*
3.6250
6.9529
24
C*
136.6718
171.9949
25
C*
125.4798
179.2345
26
C*
123.5233
167.0792
27
C*
118.7181
169.6078
28
C*
141.4826
101.7305
29
C*
119.4948
158.5637
30
H*
8.0844
8.0861
31
N
-109.7806
263.0295
32
O
-268.3959
708.7975
33
O
-270.7164
714.6656
34
H*
8.1446
4.3257
35
H*
7.4365
4.9725
36
H*
7.8655
9.7731
37
H*
5.0110
6.2516
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field
MHz
Proton-proton coupling
Hz
Quote
BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT