GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH6 17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473997
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: -10036.4833477 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3508 -1.9269 0.3834 1.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-474.2032 -484.2344 -471.3809 -2.5619 -4.4537 -0.3787

JOB |

Energies

Energy Value Units
SCF Done: -10036.4833477 Eh
Zero-point correction 0.095739 Eh
Thermal correction to Energy 0.149766 Eh
Thermal correction to Enthalpy 0.150710 Eh
Thermal correction to Gibbs Free Energy 0.004864 Eh
Sum of electronic and zero-point Energies -10036.387609 Eh
Sum of electronic and thermal Energies -10036.333582 Eh
Sum of electronic and thermal Enthalpies -10036.332637 Eh
Sum of electronic and thermal Free Energies -10036.478484 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3508 -1.9270 0.3834 1.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-474.2033 -484.2345 -471.3810 -2.5619 -4.4539 -0.3787

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