GENERAL INFO

Title: S_12_P_1_12_O_P_1_12_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487312
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H4N2OS
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
N1 S2 1.691654
N1 H6 1.013596
N1 H5 1.010636
S2 N3 1.691003
S2 O4 1.472227
N3 H7 1.013452
N3 H8 1.010387

Total SCF energy

Value Units
Total Energy -584.42464586 Eh
Nuclear Repulsion 190.62058894 Eh
Electronic Energy -775.04523480 Eh
One Electron Energy -1182.90705661 Eh
Two Electron Energy 407.86182181 Eh
Potential Energy -1167.02613853 Eh
Kinetic Energy 582.60149267 Eh
Virial Ratio 2.00312933

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.53067 -0.19921 0.33146
y -3.59270 1.70455 -1.88815
z 3.08542 -2.21949 0.86593
μ [Debye] 5.34673

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -584.42464586 Eh
Dispersion correction -0.00301857 Eh
Final Single Point Energy -584.41386577 Eh
Nuclear Repulsion 190.62058894 Eh
Zero point vibrational energy 0.05892672 Eh
Total enthalpy -584.3487658 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00368059 Eh
Rotational entropy 0.01170084 Eh
Translational entropy 0.01855707 Eh
Final entropy 0.0339385 Eh
Final Gibbs free energy -584.3827043 Eh

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