GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH2 11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414019
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H2Mo7S24
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: -4 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.1302640 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5865 -0.4321 -0.1091 1.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-730.8776 -737.5259 -531.6020 2.1362 4.3897 3.4765

JOB |

Energies

Energy Value Units
SCF Done: -10034.1302640 Eh
Zero-point correction 0.065060 Eh
Thermal correction to Energy 0.114319 Eh
Thermal correction to Enthalpy 0.115264 Eh
Thermal correction to Gibbs Free Energy -0.018077 Eh
Sum of electronic and zero-point Energies -10034.065204 Eh
Sum of electronic and thermal Energies -10034.015945 Eh
Sum of electronic and thermal Enthalpies -10034.015000 Eh
Sum of electronic and thermal Free Energies -10034.148341 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5865 -0.4321 -0.1091 1.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-730.8776 -737.5261 -531.6020 2.1362 4.3897 3.4765

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