GENERAL INFO

Title: /Multiplicity/Mo7S19(SH)5 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414179
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H5Mo7S24
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: -1 7

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.1116806 Eh

Spin

S^2

S**2 before annihilation = 12.0326

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4098 -0.2266 0.0499 0.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-529.6433 -532.6504 -491.5949 2.0764 -3.2374 1.0063

JOB |

Energies

Energy Value Units
SCF Done: -10036.1116806 Eh
Zero-point correction 0.093334 Eh
Thermal correction to Energy 0.142847 Eh
Thermal correction to Enthalpy 0.143791 Eh
Thermal correction to Gibbs Free Energy 0.008256 Eh
Sum of electronic and zero-point Energies -10036.018347 Eh
Sum of electronic and thermal Energies -10035.968834 Eh
Sum of electronic and thermal Enthalpies -10035.967890 Eh
Sum of electronic and thermal Free Energies -10036.103425 Eh

Spin

S^2

S**2 before annihilation = 12.0326

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4098 -0.2267 0.0499 0.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-529.6432 -532.6506 -491.5949 2.0765 -3.2374 1.0062

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