GENERAL INFO

Title: AMINOTHIOZOLE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286180
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C3H5N2S
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 S4 1.700318
C1 N8 1.468632
C1 N7 1.281491
C2 N7 1.367658
C2 C3 1.358691
C2 H5 1.078986
C3 S4 1.707920
C3 H6 1.078430
N8 H9 1.025092
N8 H10 1.022087
N8 H11 1.022084

Total SCF energy

Value Units
Total Energy -624.77960601 Eh
Nuclear Repulsion 287.85687214 Eh
Electronic Energy -912.63647815 Eh
One Electron Energy -1416.37888982 Eh
Two Electron Energy 503.74241166 Eh
Potential Energy -1247.68931173 Eh
Kinetic Energy 622.90970572 Eh
Virial Ratio 2.00300188
Dispersion correction -0.002028792 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.98365 -0.60242 2.38123
y 1.86288 -2.25559 -0.39271
z -0.00041 0.00056 0.00015
μ [Debye] 6.13437

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -624.77960601 Eh
Final Single Point Energy -624.78315601
Nuclear Repulsion 287.85687214 Eh
Zero point vibrational energy 0.08769623 Eh
Dispersion correction -0.002028792 Eh
Total enthalpy -624.68906488 Eh
Final Gibbs free energy -624.72477687 Eh

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