GENERAL INFO

Title: S_12_R_1_12_R_1_12_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487315
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4N2S
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 S2 1.548387
N1 H4 1.033398
N1 H5 1.036174
S2 N3 1.548372
N3 H7 1.033341
N3 H6 1.036152

Total SCF energy

Value Units
Total Energy -508.54785453 Eh
Nuclear Repulsion 121.97046990 Eh
Electronic Energy -630.51832443 Eh
One Electron Energy -923.32813709 Eh
Two Electron Energy 292.80981265 Eh
Potential Energy -1015.79854138 Eh
Kinetic Energy 507.25068685 Eh
Virial Ratio 2.00255725

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.07439 -0.04867 0.02572
y 1.83601 -1.19851 0.63750
z 1.88481 -1.23109 0.65372
μ [Debye] 2.32184

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -508.54785453 Eh
Dispersion correction -0.00220739 Eh
Final Single Point Energy -508.54005512 Eh
Nuclear Repulsion 121.9704699 Eh
Zero point vibrational energy 0.05567038 Eh
Total enthalpy -508.47966767 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00128107 Eh
Rotational entropy 0.01077846 Eh
Translational entropy 0.01824152 Eh
Final entropy 0.03030105 Eh
Final Gibbs free energy -508.50996872 Eh

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