GENERAL INFO

Title: S_36_P_1_36_O_P_1_36_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487624
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4OP2S
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 0

Bond distances

Atom1 Atom2 Distance
P1 S2 2.219724
P1 H5 1.415817
P1 H6 1.413856
S2 P3 2.221467
S2 O4 1.492766
P3 H8 1.416062
P3 H7 1.414170

Total SCF energy

Value Units
Total Energy -1157.03706086 Eh
Nuclear Repulsion 286.55798580 Eh
Electronic Energy -1443.59504667 Eh
One Electron Energy -2169.71250774 Eh
Two Electron Energy 726.11746107 Eh
Potential Energy -2312.16666014 Eh
Kinetic Energy 1155.12959927 Eh
Virial Ratio 2.00165130

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.49127 -0.14841 0.34285
y 1.56275 -0.37097 1.19178
z -4.16300 2.86516 -1.29784
μ [Debye] 4.56272

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1157.03706086 Eh
Dispersion correction -0.00439164 Eh
Final Single Point Energy -1157.03415419 Eh
Nuclear Repulsion 286.5579858 Eh
Zero point vibrational energy 0.04171693 Eh
Total enthalpy -1156.98472047 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00690149 Eh
Rotational entropy 0.01294142 Eh
Translational entropy 0.0190573 Eh
Final entropy 0.0389002 Eh
Final Gibbs free energy -1157.02362067 Eh

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