GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414125
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H2Mo7S24
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: -4 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.1255691 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4931 -1.4784 0.5411 1.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-758.6475 -743.8247 -548.8949 4.5808 1.6609 -0.3065

JOB |

Energies

Energy Value Units
SCF Done: -10034.1255691 Eh
Zero-point correction 0.060635 Eh
Thermal correction to Energy 0.113407 Eh
Thermal correction to Enthalpy 0.114351 Eh
Thermal correction to Gibbs Free Energy -0.032020 Eh
Sum of electronic and zero-point Energies -10034.064934 Eh
Sum of electronic and thermal Energies -10034.012162 Eh
Sum of electronic and thermal Enthalpies -10034.011218 Eh
Sum of electronic and thermal Free Energies -10034.157589 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4930 -1.4785 0.5411 1.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-758.6474 -743.8245 -548.8948 4.5807 1.6609 -0.3065

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