GENERAL INFO

Title: /Multiplicity/Mo7S18(SH)6 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414172
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H6Mo7S24
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 7

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.7552726 Eh

Spin

S^2

S**2 before annihilation = 12.0228

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0205 -0.0001 0.1572 0.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-596.5065 -593.9924 -509.2835 0.0061 -0.9791 -0.0697

JOB |

Energies

Energy Value Units
SCF Done: -10036.7552726 Eh
Zero-point correction 0.100901 Eh
Thermal correction to Energy 0.150061 Eh
Thermal correction to Enthalpy 0.151005 Eh
Thermal correction to Gibbs Free Energy 0.018822 Eh
Sum of electronic and zero-point Energies -10036.654371 Eh
Sum of electronic and thermal Energies -10036.605212 Eh
Sum of electronic and thermal Enthalpies -10036.604268 Eh
Sum of electronic and thermal Free Energies -10036.736451 Eh

Spin

S^2

S**2 before annihilation = 12.0228

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0205 -0.0002 0.1572 0.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-596.5065 -593.9925 -509.2835 0.0064 -0.9791 -0.0697

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