GENERAL INFO

Title: S_19_P_1_19_O_P_1_19_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487396
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8N2OS
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 1.012041
N1 S2 1.686267
N1 H8 1.015554
S2 N3 1.719272
S2 O6 1.473443
N3 H9 1.014941
N3 C4 1.456239
C4 H10 1.091592
C4 H11 1.089569
C4 C5 1.522751
C5 H14 1.090161
C5 H12 1.091567
C5 H13 1.091086

Total SCF energy

Value Units
Total Energy -662.89173607 Eh
Nuclear Repulsion 338.35647949 Eh
Electronic Energy -1001.24821556 Eh
One Electron Energy -1581.94210085 Eh
Two Electron Energy 580.69388529 Eh
Potential Energy -1323.26514449 Eh
Kinetic Energy 660.37340842 Eh
Virial Ratio 2.00381349

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.69981 6.72505 0.02524
y 2.75284 -1.72400 1.02883
z 2.54522 -2.26268 0.28253
μ [Debye] 2.71266

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -662.89173607 Eh
Dispersion correction -0.00658132 Eh
Final Single Point Energy -662.87249401 Eh
Nuclear Repulsion 338.35647949 Eh
Zero point vibrational energy 0.11880736 Eh
Total enthalpy -662.74527587 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00782093 Eh
Rotational entropy 0.01296519 Eh
Translational entropy 0.01898232 Eh
Final entropy 0.03976845 Eh
Final Gibbs free energy -662.78504432 Eh

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