GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH5 11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473971
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H5Mo7S24
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.0515731 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6152 -0.1301 0.4701 3.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-539.2313 -537.8083 -493.7924 5.3857 3.7957 0.4295

JOB |

Energies

Energy Value Units
SCF Done: -10036.0515731 Eh
Zero-point correction 0.087329 Eh
Thermal correction to Energy 0.141028 Eh
Thermal correction to Enthalpy 0.141972 Eh
Thermal correction to Gibbs Free Energy -0.004263 Eh
Sum of electronic and zero-point Energies -10035.964244 Eh
Sum of electronic and thermal Energies -10035.910545 Eh
Sum of electronic and thermal Enthalpies -10035.909601 Eh
Sum of electronic and thermal Free Energies -10036.055837 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6152 -0.1300 0.4701 3.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-539.2317 -537.8081 -493.7924 5.3856 3.7958 0.4298

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