GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413960
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: -10036.5701073 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3583 0.1419 0.8298 0.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-463.0580 -465.8090 -478.7423 -16.7774 -5.5774 3.8726

JOB |

Energies

Energy Value Units
SCF Done: -10036.5701073 Eh
Zero-point correction 0.103565 Eh
Thermal correction to Energy 0.152637 Eh
Thermal correction to Enthalpy 0.153582 Eh
Thermal correction to Gibbs Free Energy 0.022470 Eh
Sum of electronic and zero-point Energies -10036.466542 Eh
Sum of electronic and thermal Energies -10036.417470 Eh
Sum of electronic and thermal Enthalpies -10036.416526 Eh
Sum of electronic and thermal Free Energies -10036.547637 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3584 0.1417 0.8297 0.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-463.0582 -465.8085 -478.7422 -16.7773 -5.5774 3.8726

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