GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH5 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413981
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: -10036.1209285 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0962 -1.5916 1.8649 2.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-529.8840 -554.6299 -479.1267 1.0803 2.8622 5.0001

JOB |

Energies

Energy Value Units
SCF Done: -10036.1209285 Eh
Zero-point correction 0.094658 Eh
Thermal correction to Energy 0.143538 Eh
Thermal correction to Enthalpy 0.144483 Eh
Thermal correction to Gibbs Free Energy 0.013843 Eh
Sum of electronic and zero-point Energies -10036.026271 Eh
Sum of electronic and thermal Energies -10035.977390 Eh
Sum of electronic and thermal Enthalpies -10035.976446 Eh
Sum of electronic and thermal Free Energies -10036.107085 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0962 -1.5915 1.8649 2.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-529.8840 -554.6298 -479.1267 1.0804 2.8622 5.0001

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