GENERAL INFO

Title: METHIMAZOLE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285887
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C4H7N2S
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 N4 1.368782
C1 C2 1.352792
C1 H6 1.075578
C2 N8 1.375491
C2 H7 1.076019
C3 S9 1.741046
C3 N4 1.336678
C3 N8 1.335625
N4 H5 1.008214
N8 C10 1.460461
S9 H14 1.341570
C10 H12 1.088067
C10 H11 1.086534
C10 H13 1.086041

Total SCF energy

Value Units
Total Energy -664.13585826 Eh
Nuclear Repulsion 364.96310830 Eh
Electronic Energy -1029.09896656 Eh
One Electron Energy -1620.96212857 Eh
Two Electron Energy 591.86316200 Eh
Potential Energy -1326.17850971 Eh
Kinetic Energy 662.04265145 Eh
Virial Ratio 2.00316174
Dispersion correction -0.003869842 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.51112 -2.72453 0.78659
y 4.26760 -4.28525 -0.01764
z 1.17010 -0.80671 0.36339
μ [Debye] 2.20286

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -664.13585826 Eh
Final Single Point Energy -664.14080256
Nuclear Repulsion 364.9631083 Eh
Zero point vibrational energy 0.11321731 Eh
Dispersion correction -0.003869842 Eh
Total enthalpy -664.01950438 Eh
Final Gibbs free energy -664.05908237 Eh

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