GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH5 15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473975
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H5Mo7S24
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.0496000 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2450 1.6785 1.8777 2.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-556.3826 -541.7833 -488.5097 2.6252 -1.7124 -1.1982

JOB |

Energies

Energy Value Units
SCF Done: -10036.0496000 Eh
Zero-point correction 0.087153 Eh
Thermal correction to Energy 0.140650 Eh
Thermal correction to Enthalpy 0.141594 Eh
Thermal correction to Gibbs Free Energy -0.003958 Eh
Sum of electronic and zero-point Energies -10035.962447 Eh
Sum of electronic and thermal Energies -10035.908950 Eh
Sum of electronic and thermal Enthalpies -10035.908006 Eh
Sum of electronic and thermal Free Energies -10036.053558 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2450 1.6785 1.8777 2.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-556.3827 -541.7829 -488.5098 2.6252 -1.7124 -1.1981

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