WebMO Job Summary
402077: C7H5O4N, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
5
NO
4
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-625.508993421 Hartree
ZPE
0.116911 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-625.382615 Hartree
Enthalpy
-625.381671 Hartree
Free Energy
-625.427560 Hartree
C
v
35.733 cal/mol-K
Entropy
96.581 cal/mol-K
Dipole Moment
2.1264 Debye
Server
batch (413247)
CPU time
9876.8 sec
Geometry Sequence Energies
Step
Energy
0
-625.415577285
1
-625.472470043
2
-625.488574856
3
-625.505738388
4
-625.508562689
5
-625.508927744
6
-625.508985611
7
-625.508992475
8
-625.508993421
9
-625.508993421
10
-625.508993421
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.16299
0.07214958023
b
0.58589
0.01954318677
c
0.46101
0.01537763835
Partial Charges
Atom
Symbol
Charge
1
C
0.505551
2
C
-0.146917
3
C
-0.094621
4
C
-0.268082
5
C
1.064468
6
C
-0.899537
7
H
0.149148
8
C
0.250386
9
O
-0.476288
10
H
0.106986
11
O
-0.464256
12
H
0.365051
13
H
0.115898
14
H
0.148341
15
N
-0.055286
16
O
-0.151533
17
O
-0.149310
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
57.2681
0.0762
2
A"
106.8878
7.4471
3
A"
147.1391
0.0687
4
A'
186.5530
7.8660
5
A"
259.5618
1.8969
6
A'
293.7635
7.6728
7
A"
330.3283
3.0362
8
A'
353.3370
0.3261
9
A'
400.4765
3.6167
10
A"
447.3410
1.2832
11
A'
468.4301
4.2283
12
A"
532.0853
4.2927
13
A'
546.9244
4.5171
14
A'
647.5151
16.7236
15
A"
725.6558
5.9649
16
A'
732.8008
56.1571
17
A"
769.1158
24.3905
18
A'
782.9105
10.0594
19
A"
833.7326
112.3543
20
A'
848.9327
9.5574
21
A"
865.6897
1.9991
22
A"
942.7099
10.6196
23
A'
950.2644
27.1234
24
A"
996.0578
0.0522
25
A"
1033.1467
2.1217
26
A'
1104.0429
109.3001
27
A'
1148.4769
8.2292
28
A'
1210.4407
83.5922
29
A'
1252.9529
45.8636
30
A'
1328.8703
171.5245
31
A'
1357.4891
14.8461
32
A'
1362.3382
472.2616
33
A'
1401.1023
39.5236
34
A'
1428.6292
24.0365
35
A'
1474.7446
0.6727
36
A'
1508.7159
150.9006
37
A'
1571.7597
152.8274
38
A'
1616.4504
105.1313
39
A'
1661.4383
141.7285
40
A'
1709.5749
410.2722
41
A'
2963.9493
59.8100
42
A'
3200.0770
0.0191
43
A'
3202.3197
3.2076
44
A'
3220.0943
4.1305
45
A'
3335.9443
328.9951
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The hours that make us happy make us wise. -- John Masefield