WebMO Job Summary
608914: C7H7O3N, 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
7
H
7
NO
3
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-551.262992398 Hartree
Dipole Moment
5.7858 Debye
Server
default (2750782)
CPU time
146 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.4095786
0.04701848103
b
1.1966700
0.03991661458
c
0.6499104
0.02167867745
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
53.0412
64.9013
2
O
224.1411
144.5328
3
C*
148.7085
126.6345
4
C*
106.8919
143.7422
5
C*
128.0624
172.6780
6
C*
112.8714
152.5710
7
C*
123.4118
168.4139
8
C*
132.1138
95.6735
9
N
-107.9926
253.9919
10
O
-307.4480
717.9021
11
O
-258.8224
650.9985
12
H*
8.3814
5.0851
13
H*
6.8308
4.0080
14
H*
7.3359
5.1293
15
H*
6.5526
7.8082
16
H*
4.2266
7.6852
17
H*
3.6075
7.9870
18
H*
3.6075
7.9870
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant