GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH4 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414049
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: -10035.5022928 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1960 1.1373 0.2769 1.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-626.3365 -580.2497 -516.9102 -5.8181 0.8350 3.1805

JOB |

Energies

Energy Value Units
SCF Done: -10035.5022928 Eh
Zero-point correction 0.078313 Eh
Thermal correction to Energy 0.131650 Eh
Thermal correction to Enthalpy 0.132594 Eh
Thermal correction to Gibbs Free Energy -0.012494 Eh
Sum of electronic and zero-point Energies -10035.423979 Eh
Sum of electronic and thermal Energies -10035.370643 Eh
Sum of electronic and thermal Enthalpies -10035.369699 Eh
Sum of electronic and thermal Free Energies -10035.514787 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1960 1.1373 0.2770 1.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-626.3366 -580.2495 -516.9102 -5.8182 0.8350 3.1805

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