GENERAL INFO

Title: Se_12_R_1_12_R_1_12_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487807
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4N2Se
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 Se2 1.691073
N1 H4 1.031011
N1 H5 1.033337
Se2 N3 1.690632
N3 H6 1.031090
N3 H7 1.033414

Total SCF energy

Value Units
Total Energy -2511.27216171 Eh
Nuclear Repulsion 208.62943018 Eh
Electronic Energy -2719.90159190 Eh
One Electron Energy -3880.44822231 Eh
Two Electron Energy 1160.54663041 Eh
Potential Energy -5020.07799869 Eh
Kinetic Energy 2508.80583698 Eh
Virial Ratio 2.00098307

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.24173 0.98672 -0.25500
y 6.32672 -5.03654 1.29018
z 2.69155 -2.13761 0.55393
μ [Debye] 3.62724

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2511.27216171 Eh
Dispersion correction -0.00222572 Eh
Final Single Point Energy -2511.25762073 Eh
Nuclear Repulsion 208.62943018 Eh
Zero point vibrational energy 0.05399067 Eh
Total enthalpy -2511.1986371 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00171253 Eh
Rotational entropy 0.01119643 Eh
Translational entropy 0.01901912 Eh
Final entropy 0.03192808 Eh
Final Gibbs free energy -2511.23056518 Eh

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