GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH5 10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473970
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: -10036.0440591 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9497 2.4226 0.3852 3.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-535.8844 -548.5351 -491.9946 -3.9079 1.7590 -6.4925

JOB |

Energies

Energy Value Units
SCF Done: -10036.0440591 Eh
Zero-point correction 0.088001 Eh
Thermal correction to Energy 0.141055 Eh
Thermal correction to Enthalpy 0.141999 Eh
Thermal correction to Gibbs Free Energy -0.001319 Eh
Sum of electronic and zero-point Energies -10035.956058 Eh
Sum of electronic and thermal Energies -10035.903005 Eh
Sum of electronic and thermal Enthalpies -10035.902060 Eh
Sum of electronic and thermal Free Energies -10036.045378 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9498 2.4226 0.3852 3.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-535.8844 -548.5354 -491.9947 -3.9080 1.7590 -6.4925

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