GENERAL INFO

Title: C_12_R_1_12_R_1_12_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486823
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH4N2
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
N1 C2 1.227797
N1 H4 1.044011
N1 H5 1.044039
C2 N3 1.227781
N3 H6 1.044049
N3 H7 1.043988

Total SCF energy

Value Units
Total Energy -148.82309772 Eh
Nuclear Repulsion 73.23030499 Eh
Electronic Energy -222.05340271 Eh
One Electron Energy -332.49160378 Eh
Two Electron Energy 110.43820108 Eh
Potential Energy -296.62281506 Eh
Kinetic Energy 147.79971734 Eh
Virial Ratio 2.00692410

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00011 -0.00005 -0.00016
y -0.00030 0.00017 -0.00012
z -0.00053 0.00003 -0.00050
μ [Debye] 0.00137

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -148.82309772 Eh
Dispersion correction -0.00175341 Eh
Final Single Point Energy -148.81745073 Eh
Nuclear Repulsion 73.23030499 Eh
Zero point vibrational energy 0.05844955 Eh
Total enthalpy -148.75445339 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00105762 Eh
Rotational entropy 0.00986517 Eh
Translational entropy 0.01771034 Eh
Final entropy 0.02863313 Eh
Final Gibbs free energy -148.78308652 Eh

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