WebMO Job Summary

395535: CHON isocyanic acid, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry CHNO
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -168.742391713 Hartree
ZPE 0.021274 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -168.717885 Hartree
Enthalpy -168.716941 Hartree
Free Energy -168.744007 Hartree
Cv 8.771 cal/mol-K
Entropy 56.965 cal/mol-K
Dipole Moment 2.1640 Debye
Server class (397108)
CPU time 214.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -168.710954303  
1 -168.739450755  
2 -168.727796089  
3 -168.742282974  
4 -168.742359594  
5 -168.742389467  
6 -168.742391713  
7 -168.742391713  
8 -168.742391713  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 870.77150 29.04581075218
b 11.10184 0.37031752146
c 10.96208 0.36565562967

Partial Charges

Atom Symbol Charge
1 N -0.305565  
2 C 0.336179  
3 O -0.284388  
4 H 0.253774  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A' 577.7080 76.7136
2 A" 634.8909 2.8927
3 A' 811.2716 212.9568
4 A' 1327.7226 0.2652
5 A' 2316.9354 758.8929
6 A' 3669.8757 160.5288
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9