WebMO Job Summary
385226: C3H7O3N L-serine zwitterion, 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=Water) Geom=Connectivity
Stoichiometry
C
3
H
7
NO
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-398.961615189 Hartree
ZPE
0.115616 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-398.839029 Hartree
Enthalpy
-398.838085 Hartree
Free Energy
-398.877170 Hartree
C
v
24.930 cal/mol-K
Entropy
82.262 cal/mol-K
Dipole Moment
11.6037 Debye
Server
batch (396411)
CPU time
871.7 sec
Geometry Sequence Energies
Step
Energy
0
-398.921648705
1
-398.949567536
2
-398.936561494
3
-398.952438166
4
-398.955917059
5
-398.957583667
6
-398.959278485
7
-398.960368263
8
-398.961223850
9
-398.961485508
10
-398.961599447
11
-398.961612971
12
-398.961610825
13
-398.961615189
14
-398.961615189
15
-398.961615189
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.57479
0.11924215919
b
2.47104
0.08242502218
c
1.54375
0.05149395720
Partial Charges
Atom
Symbol
Charge
1
C
-0.139830
2
C
0.604993
3
O
-0.616343
4
O
-0.612948
5
C
-0.029979
6
O
-0.671768
7
H
0.415732
8
H
0.163646
9
H
0.139482
10
H
0.215483
11
N
-0.738146
12
H
0.423418
13
H
0.429586
14
H
0.416673
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
82.5524
9.6971
2
A
175.6715
5.0597
3
A
266.8783
36.3414
4
A
293.1166
16.8193
5
A
339.8747
3.9306
6
A
348.8619
77.0257
7
A
417.2119
5.1758
8
A
555.5424
42.4002
9
A
614.5511
7.8814
10
A
716.5185
176.6735
11
A
762.5801
31.0742
12
A
838.6007
73.4810
13
A
953.2380
45.6770
14
A
991.2159
56.5396
15
A
1050.3373
30.2896
16
A
1098.7876
116.4648
17
A
1119.7008
52.5622
18
A
1187.7912
22.8525
19
A
1238.8206
42.8940
20
A
1333.3396
31.1206
21
A
1369.0627
9.9334
22
A
1383.3559
113.9010
23
A
1416.0648
336.8572
24
A
1448.7867
408.4411
25
A
1525.0180
216.1330
26
A
1546.6935
5.9196
27
A
1653.9898
48.5697
28
A
1691.7075
49.0620
29
A
1746.4564
363.3834
30
A
2975.5922
103.8554
31
A
2996.7130
407.5288
32
A
3086.4626
77.1146
33
A
3125.5867
10.3581
34
A
3395.5152
455.8707
35
A
3464.9186
82.2253
36
A
3538.3722
112.7015
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890