WebMO Job Summary

120187: CH4ON2 urea C2, Optimize + Vib Freq - Gaussian

Calculated Quantities

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Geometry Sequence
Step Energy  
0 -225.254995506  
1 -225.259931852  
2 -225.260222606  
3 -225.260429614  
4 -225.260447371  
5 -225.260450795  
6 -225.260450795  
7 -225.260450795  
Animation speed  
Loop  
Stoichiometry CH4N2O
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -225.260450795 Hartree
ZPE 0.064118 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -225.191996 Hartree
Enthalpy -225.191052 Hartree
Free Energy -225.221923 Hartree
Cv 15.091 cal/mol-K
Entropy 64.973 cal/mol-K
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 11.07490 0.36941889979
b 10.30795 0.34383620151
c 5.39339 0.17990412554
Dipole Moment
3.4909 Debye
Partial Charges
Atom Symbol Charge
1 C 0.657401
2 O -0.500172
3 N -0.743293
4 H 0.339907
5 H 0.324771
6 N -0.743293
7 H 0.324771
8 H 0.339907
Vibrational Modes
Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 394.3449 70.4293
2 B 455.7400 71.1303
3 A 471.6406 2.7893
4 B 554.6740 112.2591
5 B 587.3576 212.7856
6 A 626.7024 97.1951
7 B 788.3819 131.4172
8 A 954.9470 6.2646
9 B 1063.6002 25.0763
10 A 1196.4455 3.4292
11 B 1426.8447 201.8689
12 A 1659.3183 0.0060
13 B 1661.5550 180.7343
14 A 1840.2737 355.6983
15 B 3557.2673 33.4168
16 A 3561.8077 1.6479
17 B 3671.8365 26.6200
18 A 3671.9527 21.9448
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)
Quote EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981
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