GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH5 10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413976
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: -10036.1214293 Eh

Spin

S^2

S**2 before annihilation = 1.0478

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7501 -3.7670 0.3331 4.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-537.3297 -529.6942 -490.8868 -12.9572 -1.4457 4.6523

JOB |

Energies

Energy Value Units
SCF Done: -10036.1214293 Eh
Zero-point correction 0.093342 Eh
Thermal correction to Energy 0.142592 Eh
Thermal correction to Enthalpy 0.143536 Eh
Thermal correction to Gibbs Free Energy 0.011630 Eh
Sum of electronic and zero-point Energies -10036.028087 Eh
Sum of electronic and thermal Energies -10035.978838 Eh
Sum of electronic and thermal Enthalpies -10035.977893 Eh
Sum of electronic and thermal Free Energies -10036.109799 Eh

Spin

S^2

S**2 before annihilation = 1.0478

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7502 -3.7670 0.3331 4.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-537.3295 -529.6945 -490.8868 -12.9572 -1.4457 4.6524

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