GENERAL INFO

Title: /Multiplicity/Mo7S24 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414207
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 7

Full point group
Full point group C2H NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -10032.2930050 Eh

Spin

S^2

S**2 before annihilation = 12.0518

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-676.1162 -767.3669 -887.7253 160.0248 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -10032.2930050 Eh
Zero-point correction 0.042963 Eh
Thermal correction to Energy 0.087438 Eh
Thermal correction to Enthalpy 0.088382 Eh
Thermal correction to Gibbs Free Energy -0.034900 Eh
Sum of electronic and zero-point Energies -10032.250042 Eh
Sum of electronic and thermal Energies -10032.205567 Eh
Sum of electronic and thermal Enthalpies -10032.204623 Eh
Sum of electronic and thermal Free Energies -10032.327905 Eh

Spin

S^2

S**2 before annihilation = 12.0518

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-676.1163 -767.3670 -887.7253 160.0248 -0.0000 0.0000

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