WebMO Job Summary
634752: CH3O2N dioxiran-3-amine (9) C1, Ultra_Anharm - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Connectivity int=ultrafine FREQ
Stoichiometry
CH
3
NO
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-245.074741194 Hartree
ZPE
0.049603 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-245.021082 Hartree
Enthalpy
-245.020138 Hartree
Free Energy
-245.051119 Hartree
C
v
13.293 cal/mol-K
Entropy
65.207 cal/mol-K
Dipole Moment
3.1567 Debye
Server
default (4203569)
CPU time
748.3 sec
Geometry Sequence Energies
Step
Energy
0
-245.067788180
1
-245.069677516
2
-245.072766503
3
-245.073611387
4
-245.074274311
5
-245.074571080
6
-245.074700170
7
-245.074730377
8
-245.074737926
9
-245.074740792
10
-245.074741079
11
-245.074741189
12
-245.074741193
13
-245.074741194
14
-245.074741194
15
-245.074741194
16
-245.074741194
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
19.75188
0.65885179807
b
7.67746
0.25609249983
c
6.51981
0.21747745235
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
310.3137
25.8991
2
A
455.5583
59.1473
3
A
530.4853
13.0527
4
A
690.0401
135.3967
5
A
789.8977
47.3306
6
A
815.6442
62.7378
7
A
1045.0176
5.6071
8
A
1163.2511
9.4713
9
A
1258.8786
82.7242
10
A
1299.2099
72.0129
11
A
1475.4622
93.2236
12
A
1645.6749
80.5913
13
A
3123.1400
24.4160
14
A
3535.1878
17.4304
15
A
3635.3074
27.5710
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK