GENERAL INFO

Title: /Multiplicity/Mo7S22(SH)2 13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414162
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 13

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.0413481 Eh

Spin

S^2

S**2 before annihilation = 42.1215

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0257 -0.5743 0.6713 0.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-729.4228 -743.3322 -532.1555 -1.2038 -0.1919 -2.2560

JOB |

Energies

Energy Value Units
SCF Done: -10034.0413481 Eh
Zero-point correction 0.062089 Eh
Thermal correction to Energy 0.113400 Eh
Thermal correction to Enthalpy 0.114344 Eh
Thermal correction to Gibbs Free Energy -0.027576 Eh
Sum of electronic and zero-point Energies -10033.979259 Eh
Sum of electronic and thermal Energies -10033.927948 Eh
Sum of electronic and thermal Enthalpies -10033.927004 Eh
Sum of electronic and thermal Free Energies -10034.068924 Eh

Spin

S^2

S**2 before annihilation = 42.1215

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0257 -0.5742 0.6713 0.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-729.4227 -743.3322 -532.1555 -1.2039 -0.1919 -2.2560

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