GENERAL INFO

Title: /Multiplicity/Mo7S21(SH)3 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414192
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 9

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.8673346 Eh

Spin

S^2

S**2 before annihilation = 20.0643

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.2350 1.2403 1.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-664.0167 -666.2996 -518.1380 0.0044 -0.0021 0.1613

JOB |

Energies

Energy Value Units
SCF Done: -10034.8673346 Eh
Zero-point correction 0.074185 Eh
Thermal correction to Energy 0.123797 Eh
Thermal correction to Enthalpy 0.124741 Eh
Thermal correction to Gibbs Free Energy -0.010514 Eh
Sum of electronic and zero-point Energies -10034.793150 Eh
Sum of electronic and thermal Energies -10034.743538 Eh
Sum of electronic and thermal Enthalpies -10034.742594 Eh
Sum of electronic and thermal Free Energies -10034.877848 Eh

Spin

S^2

S**2 before annihilation = 20.0643

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.2349 1.2403 1.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-664.0166 -666.2996 -518.1380 0.0042 -0.0021 0.1613

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