GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH6 14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473994
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: -10036.4903883 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9859 0.4785 1.5665 1.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-469.8894 -483.1571 -471.9061 5.7269 -2.2652 0.6292

JOB |

Energies

Energy Value Units
SCF Done: -10036.4903883 Eh
Zero-point correction 0.095629 Eh
Thermal correction to Energy 0.149619 Eh
Thermal correction to Enthalpy 0.150563 Eh
Thermal correction to Gibbs Free Energy 0.005062 Eh
Sum of electronic and zero-point Energies -10036.394759 Eh
Sum of electronic and thermal Energies -10036.340770 Eh
Sum of electronic and thermal Enthalpies -10036.339826 Eh
Sum of electronic and thermal Free Energies -10036.485327 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9859 0.4785 1.5665 1.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-469.8893 -483.1568 -471.9060 5.7269 -2.2652 0.6292

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