GENERAL INFO

Title: /Multiplicity/Mo7S21(SH)3 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414193
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 7

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.8990490 Eh

Spin

S^2

S**2 before annihilation = 12.0217

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0009 1.3460 1.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-665.6219 -665.6075 -517.8009 -0.0075 0.0017 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -10034.8990490 Eh
Zero-point correction 0.075580 Eh
Thermal correction to Energy 0.124487 Eh
Thermal correction to Enthalpy 0.125431 Eh
Thermal correction to Gibbs Free Energy -0.007688 Eh
Sum of electronic and zero-point Energies -10034.823470 Eh
Sum of electronic and thermal Energies -10034.774562 Eh
Sum of electronic and thermal Enthalpies -10034.773618 Eh
Sum of electronic and thermal Free Energies -10034.906738 Eh

Spin

S^2

S**2 before annihilation = 12.0217

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0009 1.3460 1.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-665.6220 -665.6078 -517.8010 -0.0075 0.0017 -0.0097

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