GENERAL INFO

Title: S_35_R_1_35_R_1_35_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487615
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H3PS
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
S1 P2 1.943176
S1 H3 1.367738
P2 H5 1.417231
P2 H4 1.414811

Total SCF energy

Value Units
Total Energy -739.56751309 Eh
Nuclear Repulsion 92.28800884 Eh
Electronic Energy -831.85552194 Eh
One Electron Energy -1187.68369103 Eh
Two Electron Energy 355.82816909 Eh
Potential Energy -1478.33238881 Eh
Kinetic Energy 738.76487572 Eh
Virial Ratio 2.00108646

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.53891 -0.39975 -0.93867
y 1.53792 -0.39175 1.14617
z 0.00553 -0.00349 0.00204
μ [Debye] 3.76564

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -739.56751309 Eh
Dispersion correction -0.0016356 Eh
Final Single Point Energy -739.56452715 Eh
Nuclear Repulsion 92.28800884 Eh
Zero point vibrational energy 0.02745726 Eh
Total enthalpy -739.53266758 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00081548 Eh
Rotational entropy 0.01025334 Eh
Translational entropy 0.018284 Eh
Final entropy 0.02935283 Eh
Final Gibbs free energy -739.56202041 Eh

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