GENERAL INFO

Title: S_23_R_1_23_R_1_23_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487459
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8N2S
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 H10 1.017910
N1 S2 1.611973
N1 H11 1.018032
S2 N3 1.695313
N3 C4 1.319017
N3 H12 1.029294
C4 C5 1.445147
C4 C9 1.452506
C5 H13 1.078231
C5 C6 1.358103
C6 C7 1.416811
C6 H14 1.081748
C7 H15 1.084798
C7 C8 1.411341
C8 C9 1.357751
C8 H16 1.081843
C9 H17 1.085297

Total SCF energy

Value Units
Total Energy -739.19144005 Eh
Nuclear Repulsion 494.43066156 Eh
Electronic Energy -1233.62210161 Eh
One Electron Energy -1964.91043685 Eh
Two Electron Energy 731.28833524 Eh
Potential Energy -1475.30295519 Eh
Kinetic Energy 736.11151514 Eh
Virial Ratio 2.00418405

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -3.95765 3.87680 -0.08085
y 1.42667 -1.35490 0.07177
z 2.42980 -2.26165 0.16815
μ [Debye] 0.50811

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -739.19144005 Eh
Dispersion correction -0.01017282 Eh
Final Single Point Energy -739.17568017 Eh
Nuclear Repulsion 494.43066156 Eh
Zero point vibrational energy 0.13927 Eh
Total enthalpy -739.02704255 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00928588 Eh
Rotational entropy 0.01400597 Eh
Translational entropy 0.01934984 Eh
Final entropy 0.04264169 Eh
Final Gibbs free energy -739.06968424 Eh

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