WebMO Job Summary
265369: C3H7O2N, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
3
H
7
NO
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-323.641614247 Hartree
ZPE
0.107712 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-323.528035 Hartree
Enthalpy
-323.527090 Hartree
Free Energy
-323.563696 Hartree
C
v
20.204 cal/mol-K
Entropy
77.043 cal/mol-K
Dipole Moment
3.7260 Debye
Server
batch (273238)
CPU time
175.8 sec
Geometry Sequence Energies
Step
Energy
0
-323.589581441
1
-323.628919375
2
-323.636930812
3
-323.641283140
4
-323.641592766
5
-323.641612382
6
-323.641614247
7
-323.641614247
8
-323.641614247
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.46932
0.31586251579
b
1.92604
0.06424577899
c
1.64959
0.05502439958
Partial Charges
Atom
Symbol
Charge
1
C
-0.455489
2
C
-0.263186
3
C
-0.168970
4
N
0.447548
5
O
-0.372823
6
O
-0.373605
7
H
0.194615
8
H
0.194615
9
H
0.167021
10
H
0.167021
11
H
0.161369
12
H
0.150942
13
H
0.150942
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-10.9966
1.2946
2
A"
101.7589
3.9957
3
A'
202.2600
2.7072
4
A"
245.6947
0.0438
5
A'
347.1420
2.2789
6
A'
491.0115
4.3543
7
A"
590.3976
2.7612
8
A'
704.3702
21.7196
9
A"
764.1816
6.1990
10
A"
898.8005
0.0168
11
A'
905.4545
19.6321
12
A'
948.2537
3.0091
13
A'
1050.8535
0.2300
14
A'
1150.7663
0.4359
15
A"
1174.7883
0.0324
16
A"
1276.3765
0.0532
17
A'
1324.8715
8.0462
18
A"
1336.9099
0.2503
19
A'
1400.2152
20.0050
20
A'
1439.6545
95.8156
21
A'
1447.1524
2.1123
22
A'
1499.0613
7.8127
23
A'
1519.6993
2.4061
24
A"
1532.9827
7.3972
25
A'
1538.4560
9.1181
26
A'
1672.3103
243.0784
27
A'
3049.6336
22.2726
28
A'
3076.8350
7.9627
29
A'
3093.4675
7.5705
30
A"
3101.1995
4.9787
31
A"
3121.8315
23.7101
32
A'
3128.0174
27.0801
33
A"
3145.5673
19.5084
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT