WebMO Job Summary

495804: C14H15O5N3 Biginelli product A Conformer 1, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) NMR Geom=Connectivity
Stoichiometry C14H15N3O5
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1082.84000825 Hartree
Dipole Moment 6.2706 Debye
Server batch (508833)
CPU time 1314 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.3670633 0.01224391375
b 0.1902756 0.00634691084
c 0.1557165 0.00519414334

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 57.5437 20.0414
2 N 162.7064 74.5568
3 C* 138.8769 76.5203
4 N 123.8927 70.6111
5 C* 140.2849 139.0704
6 C* 97.5116 84.0641
7 C* 157.0950 76.9617
8 O -44.1744 532.2798
9 O 139.2681 134.2746
10 C* 60.4367 55.2008
11 C* 14.7540 19.7507
12 H* 1.0251 9.7820
13 H* 1.3301 7.2265
14 H* 1.2765 6.8148
15 H* 3.9826 5.9152
16 H* 4.0882 6.4711
17 C* 23.7952 27.9868
18 H* 2.5646 5.7703
19 H* 2.5244 6.8282
20 H* 0.9642 6.9549
21 H* 4.7884 5.9232
22 O 33.2518 406.1504
23 H* 3.6675 9.4414
24 C* 140.3488 169.9741
25 C* 128.6406 165.9513
26 C* 121.7153 162.7613
27 C* 117.5103 167.4264
28 C* 142.2758 101.8154
29 C* 116.9193 166.6083
30 H* 8.4203 9.5190
31 N -110.8615 264.7198
32 O -266.0129 705.5113
33 O -265.0732 706.8057
34 H* 8.0368 4.4071
35 H* 7.2157 4.8223
36 H* 7.8097 8.1289
37 H* 5.2917 6.6417
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)

Quote

IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW