GENERAL INFO

Title: /Multiplicity/Mo7S20(SH)4 11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414184
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H4Mo7S24
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: -2 11

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10035.4940208 Eh

Spin

S^2

S**2 before annihilation = 30.0794

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2961 -0.0377 1.4550 1.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-603.2844 -595.4389 -505.5220 1.6701 0.2076 0.3290

JOB |

Energies

Energy Value Units
SCF Done: -10035.4940208 Eh
Zero-point correction 0.082448 Eh
Thermal correction to Energy 0.132745 Eh
Thermal correction to Enthalpy 0.133689 Eh
Thermal correction to Gibbs Free Energy -0.003722 Eh
Sum of electronic and zero-point Energies -10035.411573 Eh
Sum of electronic and thermal Energies -10035.361276 Eh
Sum of electronic and thermal Enthalpies -10035.360332 Eh
Sum of electronic and thermal Free Energies -10035.497743 Eh

Spin

S^2

S**2 before annihilation = 30.0794

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2961 -0.0377 1.4550 1.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-603.2850 -595.4388 -505.5221 1.6701 0.2076 0.3290

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