GENERAL INFO

Title: /Multiplicity/Mo7S22(SH)2 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414165
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H2Mo7S24
Calculation type: Geometry optimization Minimum
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -4 7

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.1271504 Eh

Spin

S^2

S**2 before annihilation = 12.0254

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0259 -1.3853 0.6374 1.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-732.8641 -739.4774 -530.1012 -0.0794 -0.0397 -3.9367

JOB |

Energies

Energy Value Units
SCF Done: -10034.1271504 Eh
Zero-point correction 0.064981 Eh
Thermal correction to Energy 0.114443 Eh
Thermal correction to Enthalpy 0.115387 Eh
Thermal correction to Gibbs Free Energy -0.019964 Eh
Sum of electronic and zero-point Energies -10034.062170 Eh
Sum of electronic and thermal Energies -10034.012707 Eh
Sum of electronic and thermal Enthalpies -10034.011763 Eh
Sum of electronic and thermal Free Energies -10034.147114 Eh

Spin

S^2

S**2 before annihilation = 12.0254

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0258 -1.3853 0.6374 1.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-732.8641 -739.4775 -530.1012 -0.0795 -0.0397 -3.9367

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