GENERAL INFO

Title: S_13_P_1_13_O_P_1_13_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487324
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH6N2OS
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 H7 1.012658
N1 H6 1.016245
N1 S2 1.709988
S2 O5 1.475670
S2 N3 1.679919
N3 H8 1.014519
N3 C4 1.447027
C4 H9 1.088921
C4 H10 1.093029
C4 H11 1.090123

Total SCF energy

Value Units
Total Energy -623.65569534 Eh
Nuclear Repulsion 262.29490419 Eh
Electronic Energy -885.95059953 Eh
One Electron Energy -1377.95802914 Eh
Two Electron Energy 492.00742961 Eh
Potential Energy -1245.13780443 Eh
Kinetic Energy 621.48210908 Eh
Virial Ratio 2.00349742

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.66574 -4.30780 0.35794
y 3.51103 -2.86897 0.64206
z -4.01690 2.87755 -1.13935
μ [Debye] 3.44644

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -623.65569534 Eh
Dispersion correction -0.00474372 Eh
Final Single Point Energy -623.63997727 Eh
Nuclear Repulsion 262.29490419 Eh
Zero point vibrational energy 0.08883465 Eh
Total enthalpy -623.54372612 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00608804 Eh
Rotational entropy 0.012401 Eh
Translational entropy 0.0187856 Eh
Final entropy 0.03727463 Eh
Final Gibbs free energy -623.58100075 Eh

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