GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH5 13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473973
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: -10036.0445588 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1964 -1.2273 0.8974 2.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-550.1557 -527.1582 -494.6179 -3.5695 -2.1034 1.7376

JOB |

Energies

Energy Value Units
SCF Done: -10036.0445588 Eh
Zero-point correction 0.087102 Eh
Thermal correction to Energy 0.140852 Eh
Thermal correction to Enthalpy 0.141796 Eh
Thermal correction to Gibbs Free Energy -0.004619 Eh
Sum of electronic and zero-point Energies -10035.957457 Eh
Sum of electronic and thermal Energies -10035.903707 Eh
Sum of electronic and thermal Enthalpies -10035.902763 Eh
Sum of electronic and thermal Free Energies -10036.049178 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1964 -1.2274 0.8975 2.6714

Quadrupole moment

XX YY ZZ XY XZ YZ
-550.1555 -527.1584 -494.6178 -3.5692 -2.1035 1.7378

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