WebMO Job Summary

395638: H4N2 TS2 hydrazine formation, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq
Method B3LYP
Stoichiometry H4N2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -111.787521957 Hartree
ZPE 0.041121 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -111.742939 Hartree
Enthalpy -111.741995 Hartree
Free Energy -111.769176 Hartree
Cv 9.887 cal/mol-K
Entropy 57.206 cal/mol-K
Dipole Moment 2.8736 Debye
Server class (397211)
CPU time 419.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -111.787418160  
1 -111.787534422  
2 -111.787599682  
3 -111.787476189  
4 -111.785395812  
5 -111.787442342  
6 -111.787501543  
7 -111.787514108  
8 -111.787515969  
9 -111.787517572  
10 -111.787519080  
11 -111.787520561  
12 -111.787521600  
13 -111.787521957  
14 -111.787521957  
15 -111.787521957  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 114.45143 3.81768876921
b 25.76173 0.85931881582
c 24.67890 0.82319949490

Partial Charges

Atom Symbol Charge
1 N -0.257481  
2 N -0.267659  
3 H 0.225491  
4 H 0.211770  
5 H -0.021691  
6 H 0.109570  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -1408.5161 301.0697
2 A 386.9662 153.3602
3 A 553.1742 223.3081
4 A 887.8552 1.9840
5 A 1065.8031 8.9222
6 A 1283.4028 16.9321
7 A 1321.0508 50.3356
8 A 1331.2339 15.6928
9 A 1688.1550 5.8686
10 A 2577.9967 199.9739
11 A 3427.0639 2.1450
12 A 3527.1954 5.1870
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON.