GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH6 10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473990
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: -10036.4991673 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5761 3.0058 0.2354 3.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-473.2172 -470.4209 -475.0413 -4.8288 -1.1987 -1.5640

JOB |

Energies

Energy Value Units
SCF Done: -10036.4991673 Eh
Zero-point correction 0.095974 Eh
Thermal correction to Energy 0.149935 Eh
Thermal correction to Enthalpy 0.150880 Eh
Thermal correction to Gibbs Free Energy 0.005314 Eh
Sum of electronic and zero-point Energies -10036.403193 Eh
Sum of electronic and thermal Energies -10036.349232 Eh
Sum of electronic and thermal Enthalpies -10036.348288 Eh
Sum of electronic and thermal Free Energies -10036.493853 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5760 3.0058 0.2353 3.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-473.2171 -470.4210 -475.0413 -4.8287 -1.1988 -1.5642

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