GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH2 19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414011
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: -10034.1178408 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3205 -2.8664 -0.6668 3.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-744.6027 -731.2822 -526.0034 9.0075 6.3044 11.0534

JOB |

Energies

Energy Value Units
SCF Done: -10034.1178408 Eh
Zero-point correction 0.065374 Eh
Thermal correction to Energy 0.114772 Eh
Thermal correction to Enthalpy 0.115716 Eh
Thermal correction to Gibbs Free Energy -0.018694 Eh
Sum of electronic and zero-point Energies -10034.052467 Eh
Sum of electronic and thermal Energies -10034.003069 Eh
Sum of electronic and thermal Enthalpies -10034.002125 Eh
Sum of electronic and thermal Free Energies -10034.136535 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3205 -2.8664 -0.6668 3.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-744.6027 -731.2821 -526.0034 9.0075 6.3044 11.0534

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