GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414144
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: -10034.1447309 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2885 0.6464 -0.1214 0.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-761.9304 -749.6916 -551.5580 -0.4456 1.0288 -0.0311

JOB |

Energies

Energy Value Units
SCF Done: -10034.1447309 Eh
Zero-point correction 0.061096 Eh
Thermal correction to Energy 0.113556 Eh
Thermal correction to Enthalpy 0.114501 Eh
Thermal correction to Gibbs Free Energy -0.030986 Eh
Sum of electronic and zero-point Energies -10034.083635 Eh
Sum of electronic and thermal Energies -10034.031174 Eh
Sum of electronic and thermal Enthalpies -10034.030230 Eh
Sum of electronic and thermal Free Energies -10034.175717 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2885 0.6463 -0.1213 0.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-761.9301 -749.6913 -551.5578 -0.4460 1.0286 -0.0311

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