GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH6 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473984
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H6Mo7S24
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.4974111 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9861 -0.0209 -0.1062 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-476.4963 -473.5655 -471.5218 5.7601 1.2545 1.1934

JOB |

Energies

Energy Value Units
SCF Done: -10036.4974111 Eh
Zero-point correction 0.095484 Eh
Thermal correction to Energy 0.149800 Eh
Thermal correction to Enthalpy 0.150744 Eh
Thermal correction to Gibbs Free Energy 0.004180 Eh
Sum of electronic and zero-point Energies -10036.401927 Eh
Sum of electronic and thermal Energies -10036.347611 Eh
Sum of electronic and thermal Enthalpies -10036.346667 Eh
Sum of electronic and thermal Free Energies -10036.493231 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9861 -0.0210 -0.1062 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-476.4963 -473.5657 -471.5218 5.7600 1.2545 1.1933

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