GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH5 11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413975
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: -10036.1262266 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5514 -1.9066 1.0526 2.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-521.4934 -541.4442 -491.9299 5.0852 2.7924 1.4698

JOB |

Energies

Energy Value Units
SCF Done: -10036.1262266 Eh
Zero-point correction 0.094561 Eh
Thermal correction to Energy 0.143378 Eh
Thermal correction to Enthalpy 0.144322 Eh
Thermal correction to Gibbs Free Energy 0.013908 Eh
Sum of electronic and zero-point Energies -10036.031666 Eh
Sum of electronic and thermal Energies -10035.982849 Eh
Sum of electronic and thermal Enthalpies -10035.981905 Eh
Sum of electronic and thermal Free Energies -10036.112319 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5514 -1.9066 1.0526 2.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-521.4934 -541.4441 -491.9299 5.0853 2.7924 1.4698

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