GENERAL INFO

Title: S_32_R_1_32_R_1_32_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487579
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12N2S
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 S7 1.680822
N1 C6 1.386211
N1 C2 1.393149
C2 C3 1.344181
C2 H14 1.082021
C3 C4 1.473336
C3 H15 1.082356
C4 H16 1.104468
C4 H17 1.102490
C4 C5 1.471855
C5 H18 1.082594
C5 C6 1.347908
C6 H19 1.080752
S7 N8 1.681651
N8 C13 1.385922
N8 C9 1.392742
C9 H20 1.081987
C9 C10 1.344151
C10 H21 1.082312
C10 C11 1.473139
C11 H22 1.104415
C11 H23 1.102377
C11 C12 1.471859
C12 H24 1.082557
C12 C13 1.347799
C13 H25 1.080843

Total SCF energy

Value Units
Total Energy -893.68394165 Eh
Nuclear Repulsion 881.32380486 Eh
Electronic Energy -1775.00774651 Eh
One Electron Energy -2936.96363850 Eh
Two Electron Energy 1161.95589199 Eh
Potential Energy -1783.01222638 Eh
Kinetic Energy 889.32828473 Eh
Virial Ratio 2.00489769

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00445 -0.01039 -0.00594
y 8.40451 -7.13509 1.26942
z 2.40833 -2.04336 0.36497
μ [Debye] 3.35736

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -893.68394165 Eh
Dispersion correction -0.01720676 Eh
Final Single Point Energy -893.65986124 Eh
Nuclear Repulsion 881.32380486 Eh
Zero point vibrational energy 0.20786853 Eh
Total enthalpy -893.43972547 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01441925 Eh
Rotational entropy 0.01491658 Eh
Translational entropy 0.01979718 Eh
Final entropy 0.04913301 Eh
Final Gibbs free energy -893.48885848 Eh

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