GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH5 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473967
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: -10036.0541133 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5735 -1.1387 0.7764 1.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-546.9292 -540.9936 -491.9566 7.9449 -4.1524 1.2680

JOB |

Energies

Energy Value Units
SCF Done: -10036.0541133 Eh
Zero-point correction 0.087550 Eh
Thermal correction to Energy 0.140932 Eh
Thermal correction to Enthalpy 0.141876 Eh
Thermal correction to Gibbs Free Energy -0.002561 Eh
Sum of electronic and zero-point Energies -10035.966563 Eh
Sum of electronic and thermal Energies -10035.913181 Eh
Sum of electronic and thermal Enthalpies -10035.912237 Eh
Sum of electronic and thermal Free Energies -10036.056674 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5736 -1.1387 0.7764 1.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-546.9292 -540.9935 -491.9567 7.9450 -4.1525 1.2678

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