GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH5 14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473974
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: -10036.0387450 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6919 3.6606 0.5468 3.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-557.3687 -533.3899 -491.2964 2.1414 -3.0349 -2.1471

JOB |

Energies

Energy Value Units
SCF Done: -10036.0387450 Eh
Zero-point correction 0.087703 Eh
Thermal correction to Energy 0.141151 Eh
Thermal correction to Enthalpy 0.142095 Eh
Thermal correction to Gibbs Free Energy -0.003408 Eh
Sum of electronic and zero-point Energies -10035.951042 Eh
Sum of electronic and thermal Energies -10035.897594 Eh
Sum of electronic and thermal Enthalpies -10035.896650 Eh
Sum of electronic and thermal Free Energies -10036.042153 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6920 3.6606 0.5468 3.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-557.3683 -533.3895 -491.2963 2.1415 -3.0349 -2.1472

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