WebMO Job Summary
138394: C6H6ON2 C1 nicotinamide, 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
6
H
6
N
2
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-416.986821749 Hartree
Dipole Moment
1.8990 Debye
Server
batch (140841)
CPU time
147.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.8803829
0.12943564111
b
1.2289521
0.04099342953
c
0.9433594
0.03146708247
Partial Charges
Atom
Symbol
Charge
1
C
-0.144008
2
C
0.046344
3
N
-0.411800
4
C
-0.008572
5
C
0.062910
6
C
-0.125149
7
H
0.178463
8
C
0.535353
9
N
-0.753082
10
H
0.344530
11
H
0.337012
12
O
-0.499541
13
H
0.141205
14
H
0.149792
15
H
0.146542
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
117.1142
160.0223
2
C*
145.6562
161.7903
3
N
-59.7826
541.2766
4
C*
140.7032
148.8930
5
C*
122.9127
155.8725
6
C*
130.8969
194.0220
7
H*
8.1793
7.2735
8
C*
155.4337
105.0869
9
N
166.3508
100.4840
10
H*
3.9858
10.8389
11
H*
4.6216
8.3740
12
O
-58.0421
598.5231
13
H*
8.7504
7.7805
14
H*
8.6724
5.7755
15
H*
7.1337
5.2945
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN