GENERAL INFO

Title: S_14_R_1_14_R_1_14_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487339
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
C1 H6 1.090410
C1 H7 1.088391
C1 N2 1.492384
C1 H8 1.090284
N2 S3 1.556650
N2 H9 1.027200
S3 N4 1.561654
N4 C5 1.474775
N4 H10 1.029917
C5 H12 1.092743
C5 H11 1.092844
C5 H13 1.087046

Total SCF energy

Value Units
Total Energy -587.06202733 Eh
Nuclear Repulsion 251.53258650 Eh
Electronic Energy -838.59461383 Eh
One Electron Energy -1281.67283934 Eh
Two Electron Energy 443.07822552 Eh
Potential Energy -1172.16838978 Eh
Kinetic Energy 585.10636245 Eh
Virial Ratio 2.00334241

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.44046 0.02885 -0.41161
y 4.44133 -4.16753 0.27380
z -2.47325 2.23847 -0.23478
μ [Debye] 1.39106

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -587.06202733 Eh
Dispersion correction -0.00545392 Eh
Final Single Point Energy -587.04565343 Eh
Nuclear Repulsion 251.5325865 Eh
Zero point vibrational energy 0.11334661 Eh
Total enthalpy -586.92444002 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00716957 Eh
Rotational entropy 0.01253039 Eh
Translational entropy 0.01875561 Eh
Final entropy 0.03845557 Eh
Final Gibbs free energy -586.96289559 Eh

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