GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH5 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473962
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: -10036.0389118 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6052 1.9100 0.2125 2.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-557.6692 -529.0419 -494.0713 2.7744 0.5613 -3.3448

JOB |

Energies

Energy Value Units
SCF Done: -10036.0389118 Eh
Zero-point correction 0.087331 Eh
Thermal correction to Energy 0.140934 Eh
Thermal correction to Enthalpy 0.141878 Eh
Thermal correction to Gibbs Free Energy -0.003495 Eh
Sum of electronic and zero-point Energies -10035.951581 Eh
Sum of electronic and thermal Energies -10035.897978 Eh
Sum of electronic and thermal Enthalpies -10035.897034 Eh
Sum of electronic and thermal Free Energies -10036.042407 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6051 1.9100 0.2126 2.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-557.6691 -529.0419 -494.0713 2.7744 0.5613 -3.3449

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