GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH4 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414053
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H4Mo7S24
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10035.5030638 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3849 -2.4936 -0.1616 4.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-605.5364 -599.9051 -515.5332 8.2176 0.9302 -2.9168

JOB |

Energies

Energy Value Units
SCF Done: -10035.5030638 Eh
Zero-point correction 0.078140 Eh
Thermal correction to Energy 0.131617 Eh
Thermal correction to Enthalpy 0.132561 Eh
Thermal correction to Gibbs Free Energy -0.013364 Eh
Sum of electronic and zero-point Energies -10035.424924 Eh
Sum of electronic and thermal Energies -10035.371447 Eh
Sum of electronic and thermal Enthalpies -10035.370502 Eh
Sum of electronic and thermal Free Energies -10035.516428 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3849 -2.4935 -0.1616 4.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-605.5366 -599.9050 -515.5332 8.2177 0.9303 -2.9168

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