GENERAL INFO

Title: /Multiplicity/Mo7S18(SH)6_neutral 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414152
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 7

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.5744824 Eh

Spin

S^2

S**2 before annihilation = 12.0259

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0105 -0.0010 0.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-472.2715 -462.7139 -478.3545 0.0019 0.0007 2.3779

JOB |

Energies

Energy Value Units
SCF Done: -10036.5744824 Eh
Zero-point correction 0.103381 Eh
Thermal correction to Energy 0.152513 Eh
Thermal correction to Enthalpy 0.153458 Eh
Thermal correction to Gibbs Free Energy 0.020505 Eh
Sum of electronic and zero-point Energies -10036.471101 Eh
Sum of electronic and thermal Energies -10036.421969 Eh
Sum of electronic and thermal Enthalpies -10036.421025 Eh
Sum of electronic and thermal Free Energies -10036.553977 Eh

Spin

S^2

S**2 before annihilation = 12.0259

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0104 -0.0011 0.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-472.2716 -462.7139 -478.3545 0.0019 0.0007 2.3779

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