WebMO Job Summary
590973: C8H4O2N(-1) phthalamide anion (DMSO), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=dimethylsulfoxide) Geom=Connectivity
Stoichiometry
C
8
H
4
NO
2
(1-)
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-512.612330411 Hartree
ZPE
0.103085 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-512.501697 Hartree
Enthalpy
-512.500752 Hartree
Free Energy
-512.541246 Hartree
C
v
29.514 cal/mol-K
Entropy
85.226 cal/mol-K
Dipole Moment
11.2664 Debye
Server
batch (604022)
CPU time
1294.7 sec
Geometry Sequence Energies
Step
Energy
0
-512.611887480
1
-512.612298538
2
-512.612328318
3
-512.612330411
4
-512.612330411
5
-512.612330411
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.77169
0.05909721718
b
1.20344
0.04014243747
c
0.71665
0.02390487088
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2
133.3084
0.0000
2
B1
175.2172
6.8523
3
B1
196.6065
0.0207
4
B2
238.6689
0.4210
5
A1
354.5289
18.2050
6
B1
421.2821
0.0037
7
A2
468.5495
0.0000
8
B2
542.9901
24.8639
9
A1
560.9361
9.9467
10
A1
661.6191
0.1395
11
A2
682.6178
0.0000
12
B2
693.4313
0.7012
13
B1
724.2638
100.0127
14
A1
752.1197
0.3804
15
A2
793.7326
0.0000
16
B1
797.5122
8.9212
17
B2
841.2422
14.3604
18
A2
901.4346
0.0000
19
B1
955.1991
1.0610
20
A2
994.8471
0.0000
21
A1
1032.9994
9.1441
22
B2
1092.0945
0.2691
23
B2
1150.5723
68.4852
24
A1
1153.8423
1.8322
25
A1
1186.4397
5.2586
26
B2
1225.1219
247.6361
27
A1
1300.3886
482.7049
28
B2
1303.8426
7.6965
29
A1
1397.6266
89.9888
30
B2
1498.9273
0.2396
31
A1
1502.7064
8.5484
32
B2
1641.1235
715.5411
33
A1
1661.0195
12.6521
34
B2
1669.5814
904.0761
35
A1
1768.0231
135.6169
36
B2
3181.1454
0.0774
37
A1
3189.7473
7.8056
38
B2
3197.4204
60.8249
39
A1
3206.5170
48.1990
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU.