GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 26
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414120
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: -10034.1423258 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5409 0.0448 0.1459 0.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-743.7163 -746.9581 -550.4617 2.9353 -0.4741 -2.7810

JOB |

Energies

Energy Value Units
SCF Done: -10034.1423258 Eh
Zero-point correction 0.060042 Eh
Thermal correction to Energy 0.112243 Eh
Thermal correction to Enthalpy 0.113187 Eh
Thermal correction to Gibbs Free Energy -0.031524 Eh
Sum of electronic and zero-point Energies -10034.082283 Eh
Sum of electronic and thermal Energies -10034.030083 Eh
Sum of electronic and thermal Enthalpies -10034.029139 Eh
Sum of electronic and thermal Free Energies -10034.173849 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5409 0.0448 0.1459 0.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-743.7163 -746.9579 -550.4617 2.9352 -0.4740 -2.7809

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