GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414130
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: -10034.1470597 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -0.7211 0.8747 1.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-750.4819 -743.2149 -549.7577 -0.0478 -0.0261 1.5260

JOB |

Energies

Energy Value Units
SCF Done: -10034.1470597 Eh
Zero-point correction 0.061075 Eh
Thermal correction to Energy 0.113631 Eh
Thermal correction to Enthalpy 0.114575 Eh
Thermal correction to Gibbs Free Energy -0.030907 Eh
Sum of electronic and zero-point Energies -10034.085985 Eh
Sum of electronic and thermal Energies -10034.033429 Eh
Sum of electronic and thermal Enthalpies -10034.032485 Eh
Sum of electronic and thermal Free Energies -10034.177967 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -0.7211 0.8747 1.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-750.4818 -743.2148 -549.7577 -0.0478 -0.0261 1.5261

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