GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH5 8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413978
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: -10036.1191647 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7886 1.5240 1.2860 2.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-540.2252 -544.5725 -479.1819 13.4241 -1.6187 0.2140

JOB |

Energies

Energy Value Units
SCF Done: -10036.1191647 Eh
Zero-point correction 0.094165 Eh
Thermal correction to Energy 0.143263 Eh
Thermal correction to Enthalpy 0.144207 Eh
Thermal correction to Gibbs Free Energy 0.012576 Eh
Sum of electronic and zero-point Energies -10036.024999 Eh
Sum of electronic and thermal Energies -10035.975902 Eh
Sum of electronic and thermal Enthalpies -10035.974958 Eh
Sum of electronic and thermal Free Energies -10036.106589 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7885 1.5240 1.2860 2.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-540.2253 -544.5728 -479.1819 13.4241 -1.6187 0.2140

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