GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414132
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: -10034.1419571 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5041 0.7523 0.6731 1.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-749.7627 -745.4549 -549.6991 -1.6342 -2.8617 0.4159

JOB |

Energies

Energy Value Units
SCF Done: -10034.1419571 Eh
Zero-point correction 0.060803 Eh
Thermal correction to Energy 0.113493 Eh
Thermal correction to Enthalpy 0.114437 Eh
Thermal correction to Gibbs Free Energy -0.031672 Eh
Sum of electronic and zero-point Energies -10034.081154 Eh
Sum of electronic and thermal Energies -10034.028464 Eh
Sum of electronic and thermal Enthalpies -10034.027520 Eh
Sum of electronic and thermal Free Energies -10034.173629 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5041 0.7523 0.6731 1.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-749.7627 -745.4548 -549.6990 -1.6342 -2.8616 0.4159

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