GENERAL INFO

Title: /Multiplicity/Mo7S22(SH)2 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414167
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.1556078 Eh

Spin

S^2

S**2 before annihilation = 2.0095

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0940 0.0007 1.0194 1.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-745.3223 -736.7291 -530.8927 0.0192 -4.3706 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -10034.1556078 Eh
Zero-point correction 0.065183 Eh
Thermal correction to Energy 0.114496 Eh
Thermal correction to Enthalpy 0.115440 Eh
Thermal correction to Gibbs Free Energy -0.019271 Eh
Sum of electronic and zero-point Energies -10034.090425 Eh
Sum of electronic and thermal Energies -10034.041112 Eh
Sum of electronic and thermal Enthalpies -10034.040168 Eh
Sum of electronic and thermal Free Energies -10034.174879 Eh

Spin

S^2

S**2 before annihilation = 2.0095

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0940 0.0007 1.0194 1.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-745.3222 -736.7290 -530.8927 0.0192 -4.3706 -0.0051

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