WebMO Job Summary
608910: 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
-551.272780286 Hartree
Dipole Moment
6.0420 Debye
Server
default (2750778)
CPU time
134.2 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.5309800
0.08442440537
b
0.6795648
0.02266784176
c
0.5375666
0.01793129165
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
52.9707
66.1964
2
O
231.6247
90.0075
3
C*
151.6520
124.7507
4
C*
109.0537
153.2824
5
C*
123.3133
165.3874
6
C*
110.0090
157.2003
7
C*
142.7787
99.9696
8
C*
108.5510
138.3126
9
H*
7.6316
6.4388
10
N
-110.9079
265.2022
11
O
-270.1465
710.5083
12
O
-267.5955
708.5875
13
H*
7.7071
4.5235
14
H*
7.2452
4.8833
15
H*
6.6211
7.5364
16
H*
4.0288
7.8136
17
H*
3.5726
7.9995
18
H*
3.5726
7.9995
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS