GENERAL INFO

Title: /Multiplicity/Mo7S20(SH)4 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414185
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 9

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10035.5256634 Eh

Spin

S^2

S**2 before annihilation = 20.0609

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.0630 1.1406 1.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-598.2054 -598.5053 -504.8860 -0.0002 0.0000 2.3403

JOB |

Energies

Energy Value Units
SCF Done: -10035.5256634 Eh
Zero-point correction 0.083164 Eh
Thermal correction to Energy 0.132841 Eh
Thermal correction to Enthalpy 0.133785 Eh
Thermal correction to Gibbs Free Energy -0.001279 Eh
Sum of electronic and zero-point Energies -10035.442500 Eh
Sum of electronic and thermal Energies -10035.392823 Eh
Sum of electronic and thermal Enthalpies -10035.391878 Eh
Sum of electronic and thermal Free Energies -10035.526942 Eh

Spin

S^2

S**2 before annihilation = 20.0609

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -1.0631 1.1406 1.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-598.2053 -598.5050 -504.8861 0.0004 -0.0000 2.3403

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