GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414139
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: -10034.1371563 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6256 2.3152 0.5391 2.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-750.5663 -739.0664 -553.3286 3.3078 -1.4322 4.9793

JOB |

Energies

Energy Value Units
SCF Done: -10034.1371563 Eh
Zero-point correction 0.059752 Eh
Thermal correction to Energy 0.112728 Eh
Thermal correction to Enthalpy 0.113672 Eh
Thermal correction to Gibbs Free Energy -0.032266 Eh
Sum of electronic and zero-point Energies -10034.077404 Eh
Sum of electronic and thermal Energies -10034.024428 Eh
Sum of electronic and thermal Enthalpies -10034.023484 Eh
Sum of electronic and thermal Free Energies -10034.169422 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6256 2.3153 0.5391 2.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-750.5664 -739.0663 -553.3286 3.3079 -1.4319 4.9795

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