GENERAL INFO

Title: /Multiplicity/Mo7S21(SH)3 13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414190
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H3Mo7S24
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: -3 13

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.8007628 Eh

Spin

S^2

S**2 before annihilation = 42.1258

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0675 0.0405 0.8820 0.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-665.2013 -664.7766 -518.3913 -0.0455 0.0443 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -10034.8007628 Eh
Zero-point correction 0.071688 Eh
Thermal correction to Energy 0.122844 Eh
Thermal correction to Enthalpy 0.123788 Eh
Thermal correction to Gibbs Free Energy -0.016839 Eh
Sum of electronic and zero-point Energies -10034.729075 Eh
Sum of electronic and thermal Energies -10034.677919 Eh
Sum of electronic and thermal Enthalpies -10034.676975 Eh
Sum of electronic and thermal Free Energies -10034.817602 Eh

Spin

S^2

S**2 before annihilation = 42.1258

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0674 0.0405 0.8820 0.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-665.2016 -664.7764 -518.3913 -0.0454 0.0444 -0.0070

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