GENERAL INFO

Title: AMINOTHIOZOLE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286181
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 1.709049
C1 N8 1.332848
C1 N9 1.326843
C2 N8 1.389822
C2 C3 1.333624
C2 H6 1.077844
C3 S4 1.731419
C3 H7 1.077030
H5 N8 1.008502
N9 H10 1.005115
N9 H11 1.004754

Total SCF energy

Value Units
Total Energy -624.82054949 Eh
Nuclear Repulsion 289.81769100 Eh
Electronic Energy -914.63824048 Eh
One Electron Energy -1419.95626842 Eh
Two Electron Energy 505.31802793 Eh
Potential Energy -1247.76751856 Eh
Kinetic Energy 622.94696907 Eh
Virial Ratio 2.00300761
Dispersion correction -0.002063858 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.26254 -0.32647 0.93607
y 3.62986 -2.60056 1.02930
z 0.00023 -0.00013 0.00010
μ [Debye] 3.53638

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -624.82054949 Eh
Final Single Point Energy -624.82390589
Nuclear Repulsion 289.817691 Eh
Zero point vibrational energy 0.08627114 Eh
Dispersion correction -0.002063858 Eh
Total enthalpy -624.73118038 Eh
Final Gibbs free energy -624.76660631 Eh

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