GENERAL INFO

Title: /Multiplicity/Mo7S18(SH)6_neutral 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414153
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: 0 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.5807548 Eh

Spin

S^2

S**2 before annihilation = 6.0926

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4166 -0.0069 0.3039 0.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-469.2990 -470.1502 -477.7655 0.0127 0.7657 0.0384

JOB |

Energies

Energy Value Units
SCF Done: -10036.5807548 Eh
Zero-point correction 0.102508 Eh
Thermal correction to Energy 0.151826 Eh
Thermal correction to Enthalpy 0.152770 Eh
Thermal correction to Gibbs Free Energy 0.018889 Eh
Sum of electronic and zero-point Energies -10036.478246 Eh
Sum of electronic and thermal Energies -10036.428929 Eh
Sum of electronic and thermal Enthalpies -10036.427984 Eh
Sum of electronic and thermal Free Energies -10036.561866 Eh

Spin

S^2

S**2 before annihilation = 6.0926

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4167 -0.0070 0.3039 0.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-469.2991 -470.1501 -477.7655 0.0127 0.7658 0.0384

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