GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413964
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: -10036.5768551 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8634 1.8205 0.3659 2.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-466.3068 -456.5944 -479.7320 1.1048 4.2972 -3.3404

JOB |

Energies

Energy Value Units
SCF Done: -10036.5768551 Eh
Zero-point correction 0.103336 Eh
Thermal correction to Energy 0.152386 Eh
Thermal correction to Enthalpy 0.153330 Eh
Thermal correction to Gibbs Free Energy 0.022941 Eh
Sum of electronic and zero-point Energies -10036.473519 Eh
Sum of electronic and thermal Energies -10036.424469 Eh
Sum of electronic and thermal Enthalpies -10036.423525 Eh
Sum of electronic and thermal Free Energies -10036.553914 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8634 1.8205 0.3659 2.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-466.3069 -456.5945 -479.7320 1.1049 4.2972 -3.3403

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