GENERAL INFO

Title: /Multiplicity/Mo7S19(SH)5 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414180
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 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.1243292 Eh

Spin

S^2

S**2 before annihilation = 6.0453

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5565 -0.4361 0.6089 0.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-537.3452 -530.5061 -490.7207 3.1483 -3.3708 1.1874

JOB |

Energies

Energy Value Units
SCF Done: -10036.1243292 Eh
Zero-point correction 0.094261 Eh
Thermal correction to Energy 0.143217 Eh
Thermal correction to Enthalpy 0.144161 Eh
Thermal correction to Gibbs Free Energy 0.011659 Eh
Sum of electronic and zero-point Energies -10036.030068 Eh
Sum of electronic and thermal Energies -10035.981112 Eh
Sum of electronic and thermal Enthalpies -10035.980168 Eh
Sum of electronic and thermal Free Energies -10036.112670 Eh

Spin

S^2

S**2 before annihilation = 6.0453

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5564 -0.4362 0.6090 0.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-537.3452 -530.5063 -490.7207 3.1485 -3.3707 1.1874

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