GENERAL INFO

Title: /Multiplicity/Mo7S23(SH)1 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414199
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: HMo7S24
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: -5 9

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10033.2427887 Eh

Spin

S^2

S**2 before annihilation = 20.1033

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0179 0.0066 -0.1300 2.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-824.5794 -811.5649 -544.4607 0.0093 0.0504 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -10033.2427887 Eh
Zero-point correction 0.052912 Eh
Thermal correction to Energy 0.104161 Eh
Thermal correction to Enthalpy 0.105105 Eh
Thermal correction to Gibbs Free Energy -0.039602 Eh
Sum of electronic and zero-point Energies -10033.189877 Eh
Sum of electronic and thermal Energies -10033.138628 Eh
Sum of electronic and thermal Enthalpies -10033.137684 Eh
Sum of electronic and thermal Free Energies -10033.282391 Eh

Spin

S^2

S**2 before annihilation = 20.1033

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0179 0.0066 -0.1300 2.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-824.5794 -811.5648 -544.4607 0.0093 0.0504 0.0031

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