GENERAL INFO

Title: /Multiplicity/Mo7S22(SH)2 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414164
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 9

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.0999647 Eh

Spin

S^2

S**2 before annihilation = 20.0597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3590 0.3571 0.9205 1.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-736.9689 -729.5780 -532.0032 5.2220 -2.2676 0.5519

JOB |

Energies

Energy Value Units
SCF Done: -10034.0999647 Eh
Zero-point correction 0.064053 Eh
Thermal correction to Energy 0.114187 Eh
Thermal correction to Enthalpy 0.115131 Eh
Thermal correction to Gibbs Free Energy -0.022754 Eh
Sum of electronic and zero-point Energies -10034.035912 Eh
Sum of electronic and thermal Energies -10033.985778 Eh
Sum of electronic and thermal Enthalpies -10033.984834 Eh
Sum of electronic and thermal Free Energies -10034.122719 Eh

Spin

S^2

S**2 before annihilation = 20.0597

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3589 0.3571 0.9205 1.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-736.9688 -729.5782 -532.0032 5.2220 -2.2676 0.5519

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