GENERAL INFO

Title: /Multiplicity/Mo7S24 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414209
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: Mo7S24
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: -6 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10032.3219461 Eh

Spin

S^2

S**2 before annihilation = 2.0156

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0487 -0.4261 0.1763 0.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-896.1396 -879.1413 -556.1889 -4.9817 0.7519 1.1854

JOB |

Energies

Energy Value Units
SCF Done: -10032.3219461 Eh
Zero-point correction 0.045353 Eh
Thermal correction to Energy 0.095643 Eh
Thermal correction to Enthalpy 0.096588 Eh
Thermal correction to Gibbs Free Energy -0.043193 Eh
Sum of electronic and zero-point Energies -10032.276594 Eh
Sum of electronic and thermal Energies -10032.226303 Eh
Sum of electronic and thermal Enthalpies -10032.225359 Eh
Sum of electronic and thermal Free Energies -10032.365139 Eh

Spin

S^2

S**2 before annihilation = 2.0156

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0487 -0.4261 0.1763 0.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-896.1398 -879.1411 -556.1889 -4.9817 0.7519 1.1854

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