GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH2 15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414015
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: -10034.1116329 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2045 2.9722 0.4976 3.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-749.1486 -725.4557 -527.0495 -10.9128 0.6036 -1.5836

JOB |

Energies

Energy Value Units
SCF Done: -10034.1116329 Eh
Zero-point correction 0.065096 Eh
Thermal correction to Energy 0.114512 Eh
Thermal correction to Enthalpy 0.115456 Eh
Thermal correction to Gibbs Free Energy -0.018977 Eh
Sum of electronic and zero-point Energies -10034.046537 Eh
Sum of electronic and thermal Energies -10033.997121 Eh
Sum of electronic and thermal Enthalpies -10033.996177 Eh
Sum of electronic and thermal Free Energies -10034.130609 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2045 2.9722 0.4976 3.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-749.1485 -725.4558 -527.0495 -10.9127 0.6036 -1.5836

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