GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH4 16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414038
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: -10035.5076416 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9081 -0.6358 -0.9089 1.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-626.0543 -605.1866 -509.6386 -0.0604 2.1785 -1.6631

JOB |

Energies

Energy Value Units
SCF Done: -10035.5076416 Eh
Zero-point correction 0.077871 Eh
Thermal correction to Energy 0.131308 Eh
Thermal correction to Enthalpy 0.132252 Eh
Thermal correction to Gibbs Free Energy -0.014477 Eh
Sum of electronic and zero-point Energies -10035.429770 Eh
Sum of electronic and thermal Energies -10035.376334 Eh
Sum of electronic and thermal Enthalpies -10035.375390 Eh
Sum of electronic and thermal Free Energies -10035.522118 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9081 -0.6358 -0.9088 1.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-626.0546 -605.1868 -509.6386 -0.0603 2.1784 -1.6630

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