WebMO Job Summary
608911: C7H7O3N, NMR - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-551.275877923 Hartree
Dipole Moment
6.0013 Debye
Server
default (2750779)
CPU time
134.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.5323433
0.11782628968
b
0.5840981
0.01948341542
c
0.5028316
0.01677265677
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
52.9917
66.4623
2
O
221.2879
109.7150
3
C*
155.4450
134.1462
4
C*
111.7954
134.0080
5
C*
120.3790
168.3619
6
C*
135.4575
98.9397
7
C*
120.9753
169.4185
8
C*
103.1991
141.6767
9
H*
6.4018
7.2294
10
H*
8.1469
5.5026
11
N
-109.4832
265.6506
12
O
-259.8009
695.2113
13
O
-256.9035
690.0849
14
H*
8.1120
5.1396
15
H*
6.7152
5.8773
16
H*
4.0146
7.6660
17
H*
3.6138
7.8386
18
H*
3.6138
7.8386
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978