WebMO Job Summary

54328: CH5ON2(+1) O-protonated urea C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry CH5N2O(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -225.607960604 Hartree
ZPE 0.075673 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -225.527070 Hartree
Enthalpy -225.526126 Hartree
Free Energy -225.560032 Hartree
Cv 17.412 cal/mol-K
Entropy 71.361 cal/mol-K
Dipole Moment 2.2672 Debye
Server batch (55839)
CPU time 319.2 sec

Geometry Sequence Energies

Step Energy  
0 -225.603510269  
1 -225.607600601  
2 -225.607716073  
3 -225.607841033  
4 -225.607934820  
5 -225.607951058  
6 -225.607956385  
7 -225.607958990  
8 -225.607960058  
9 -225.607960459  
10 -225.607960549  
11 -225.607960604  
12 -225.607960604  
13 -225.607960604  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.69545 0.35676181020
b 10.06526 0.33574093448
c 5.18607 0.17298867472

Partial Charges

Atom Symbol Charge
1 C 0.818209  
2 N -0.700365  
3 H 0.406011  
4 H 0.424087  
5 N -0.720871  
6 H 0.405771  
7 H 0.409659  
8 O -0.514693  
9 H 0.472193  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 52.5380 7.9361
2 A 391.6842 26.0858
3 A 480.2057 80.7247
4 A 501.2220 308.8174
5 A 506.6943 350.3454
6 A 544.5778 12.0929
7 A 619.6172 0.5516
8 A 725.8251 1.4521
9 A 1029.9554 9.1949
10 A 1058.7307 17.4505
11 A 1118.3666 3.2227
12 A 1211.9974 169.0583
13 A 1613.9461 109.1431
14 A 1620.1847 41.2308
15 A 1716.1875 174.5015
16 A 1766.7210 527.0696
17 A 3571.2132 301.4145
18 A 3586.4870 52.1370
19 A 3679.9661 87.8056
20 A 3690.1813 170.4971
21 A 3730.2664 194.7622
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"