GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH4 8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414046
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H4Mo7S24
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10035.5138266 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1318 -1.1690 0.0702 1.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-616.4383 -600.1629 -511.7841 -0.7188 1.9186 -0.2965

JOB |

Energies

Energy Value Units
SCF Done: -10035.5138266 Eh
Zero-point correction 0.078434 Eh
Thermal correction to Energy 0.131716 Eh
Thermal correction to Enthalpy 0.132660 Eh
Thermal correction to Gibbs Free Energy -0.012255 Eh
Sum of electronic and zero-point Energies -10035.435392 Eh
Sum of electronic and thermal Energies -10035.382111 Eh
Sum of electronic and thermal Enthalpies -10035.381167 Eh
Sum of electronic and thermal Free Energies -10035.526081 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1318 -1.1689 0.0705 1.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-616.4379 -600.1633 -511.7841 -0.7185 1.9185 -0.2961

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