GENERAL INFO

Title: /Multiplicity/Mo7S18(SH)6 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414171
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H6Mo7S24
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: -10036.7248552 Eh

Spin

S^2

S**2 before annihilation = 20.0297

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0580 0.0042 0.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-595.1235 -587.5359 -510.4915 0.0007 0.0001 1.3000

JOB |

Energies

Energy Value Units
SCF Done: -10036.7248552 Eh
Zero-point correction 0.100359 Eh
Thermal correction to Energy 0.150988 Eh
Thermal correction to Enthalpy 0.151932 Eh
Thermal correction to Gibbs Free Energy 0.014891 Eh
Sum of electronic and zero-point Energies -10036.624497 Eh
Sum of electronic and thermal Energies -10036.573867 Eh
Sum of electronic and thermal Enthalpies -10036.572923 Eh
Sum of electronic and thermal Free Energies -10036.709964 Eh

Spin

S^2

S**2 before annihilation = 20.0297

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0580 0.0042 0.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-595.1235 -587.5359 -510.4915 0.0006 0.0001 1.2999

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