GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413961
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: -10036.5695415 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3135 -0.9801 2.3488 2.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-453.4602 -475.7797 -476.5628 -10.2586 -4.7289 -0.0226

JOB |

Energies

Energy Value Units
SCF Done: -10036.5695415 Eh
Zero-point correction 0.103881 Eh
Thermal correction to Energy 0.152907 Eh
Thermal correction to Enthalpy 0.153851 Eh
Thermal correction to Gibbs Free Energy 0.022927 Eh
Sum of electronic and zero-point Energies -10036.465660 Eh
Sum of electronic and thermal Energies -10036.416635 Eh
Sum of electronic and thermal Enthalpies -10036.415691 Eh
Sum of electronic and thermal Free Energies -10036.546614 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3136 -0.9802 2.3488 2.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-453.4604 -475.7797 -476.5628 -10.2583 -4.7289 -0.0225

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