GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH2 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414021
Program: Gaussian 16 ES64L-G16RevC.02
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: -10034.1113523 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0491 2.8148 -0.0910 3.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-744.8363 -723.8841 -530.6016 -13.8937 1.6535 -2.5197

JOB |

Energies

Energy Value Units
SCF Done: -10034.1113523 Eh
Zero-point correction 0.065296 Eh
Thermal correction to Energy 0.114629 Eh
Thermal correction to Enthalpy 0.115573 Eh
Thermal correction to Gibbs Free Energy -0.018510 Eh
Sum of electronic and zero-point Energies -10034.046056 Eh
Sum of electronic and thermal Energies -10033.996723 Eh
Sum of electronic and thermal Enthalpies -10033.995779 Eh
Sum of electronic and thermal Free Energies -10034.129862 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0492 2.8147 -0.0910 3.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-744.8362 -723.8840 -530.6016 -13.8937 1.6534 -2.5197

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