WebMO Job Summary
634748: CH3O2N TS9-9 dioxiran-3-amine (9) Cs NH2 twist, Ultra_Anharm - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-245.062151923 Hartree
ZPE
0.048889 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-245.009682 Hartree
Enthalpy
-245.008737 Hartree
Free Energy
-245.038977 Hartree
C
v
11.300 cal/mol-K
Entropy
63.645 cal/mol-K
Dipole Moment
3.8544 Debye
Server
default (4203565)
CPU time
364.3 sec
Geometry Sequence Energies
Step
Energy
0
-245.045341138
1
-245.053151337
2
-245.061171568
3
-245.062087883
4
-245.062147648
5
-245.062151788
6
-245.062151906
7
-245.062151922
8
-245.062151923
9
-245.062151923
10
-245.062151923
11
-245.062151923
12
-245.062151923
13
-245.062151923
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
19.81871
0.66108100691
b
7.75964
0.25883372957
c
6.42841
0.21442867652
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-254.6272
33.8805
2
A"
460.5960
4.3202
3
A'
546.7766
2.7307
4
A'
751.3869
71.2555
5
A"
857.4914
16.3550
6
A'
862.9267
97.7702
7
A'
1075.9555
61.6567
8
A"
1105.7854
3.9566
9
A"
1292.1783
0.2323
10
A'
1319.8320
75.6025
11
A'
1429.8598
122.8862
12
A'
1645.1138
41.0426
13
A'
3052.0146
51.9471
14
A'
3492.6010
9.8404
15
A"
3567.3568
17.5711
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669