GENERAL INFO

Title: /Multiplicity/Mo7S20(SH)4 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414187
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H4Mo7S24
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: -2 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10035.5714020 Eh

Spin

S^2

S**2 before annihilation = 6.0164

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.7968 0.4722 0.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-604.9275 -594.0142 -504.2945 -0.0001 -0.0000 0.2312

JOB |

Energies

Energy Value Units
SCF Done: -10035.5714020 Eh
Zero-point correction 0.084228 Eh
Thermal correction to Energy 0.133415 Eh
Thermal correction to Enthalpy 0.134359 Eh
Thermal correction to Gibbs Free Energy 0.000729 Eh
Sum of electronic and zero-point Energies -10035.487174 Eh
Sum of electronic and thermal Energies -10035.437987 Eh
Sum of electronic and thermal Enthalpies -10035.437043 Eh
Sum of electronic and thermal Free Energies -10035.570673 Eh

Spin

S^2

S**2 before annihilation = 6.0164

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7967 0.4722 0.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-604.9273 -594.0143 -504.2945 0.0001 -0.0000 0.2312

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