GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH2 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414025
Program: Gaussian 16 ES64L-G16RevA.03
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: -10034.1508773 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9436 -0.4037 2.2148 2.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-749.7755 -745.2110 -523.2498 -1.2448 -6.2668 0.7962

JOB |

Energies

Energy Value Units
SCF Done: -10034.1508773 Eh
Zero-point correction 0.065778 Eh
Thermal correction to Energy 0.114875 Eh
Thermal correction to Enthalpy 0.115819 Eh
Thermal correction to Gibbs Free Energy -0.017302 Eh
Sum of electronic and zero-point Energies -10034.085099 Eh
Sum of electronic and thermal Energies -10034.036003 Eh
Sum of electronic and thermal Enthalpies -10034.035058 Eh
Sum of electronic and thermal Free Energies -10034.168179 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9436 -0.4038 2.2148 2.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-749.7754 -745.2109 -523.2498 -1.2448 -6.2669 0.7962

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