GENERAL INFO

Title: S_19_R_1_19_R_1_19_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487399
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8N2S
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
N1 H6 1.027398
N1 H7 1.030182
N1 S2 1.562122
S2 N3 1.546895
N3 H8 1.030703
N3 C4 1.521747
C4 H10 1.091719
C4 C5 1.516373
C4 H9 1.094037
C5 H12 1.088116
C5 H13 1.092246
C5 H11 1.089537

Total SCF energy

Value Units
Total Energy -587.05463418 Eh
Nuclear Repulsion 245.85789635 Eh
Electronic Energy -832.91253053 Eh
One Electron Energy -1270.65418317 Eh
Two Electron Energy 437.74165264 Eh
Potential Energy -1172.14042817 Eh
Kinetic Energy 585.08579399 Eh
Virial Ratio 2.00336505

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -5.92656 7.67887 1.75230
y 0.74118 -1.53137 -0.79018
z 3.80216 -3.48786 0.31429
μ [Debye] 4.95079

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -587.05463418 Eh
Dispersion correction -0.0053582 Eh
Final Single Point Energy -587.03969215 Eh
Nuclear Repulsion 245.85789635 Eh
Zero point vibrational energy 0.11309448 Eh
Total enthalpy -586.91898354 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00652304 Eh
Rotational entropy 0.01251218 Eh
Translational entropy 0.01875561 Eh
Final entropy 0.03779084 Eh
Final Gibbs free energy -586.95677438 Eh

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