WebMO Job Summary
402079: C7H5O4N, NMR - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Stoichiometry
C
7
H
5
NO
4
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-625.508993421 Hartree
Dipole Moment
2.1264 Debye
Server
batch (413249)
CPU time
1302.6 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.1629891
0.07214955021
b
0.5858880
0.01954312006
c
0.4610135
0.01537775510
Partial Charges
Atom
Symbol
Charge
1
C
0.505550
2
C
-0.146918
3
C
-0.094619
4
C
-0.268083
5
C
1.064469
6
C
-0.899536
7
H
0.149149
8
C
0.250387
9
O
-0.476288
10
H
0.106985
11
O
-0.464256
12
H
0.365051
13
H
0.115898
14
H
0.148341
15
N
-0.055287
16
O
-0.151533
17
O
-0.149310
Absolute NMR Shifts
Atom
Symbol
Isotropic
Anisotropy
1
C*
148.0876
104.1090
2
C*
138.5690
194.2632
3
C*
122.3552
146.2197
4
C*
175.9443
154.5096
5
C*
124.0160
161.4989
6
C*
135.8430
186.0706
7
H*
8.9588
5.1821
8
C*
201.8423
147.6900
9
O
-237.3665
889.0819
10
H*
10.2731
3.9204
11
O
172.6250
200.0594
12
H*
12.5720
19.8491
13
H*
7.2399
5.4343
14
H*
8.8691
5.9165
15
N
-140.3385
277.1261
16
O
-295.0553
705.0097
17
O
-302.5329
717.5253
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1
H NMR Spectrum
13
C NMR Spectrum
Peak Width (ppm)
Quote
ABSOLUTISM, OBSOLETISM -- IF IT WORKS, IT'S OUT OF DATE -- STAFFORD BEER