GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH4 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414051
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: -10035.4930679 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7998 0.0083 -0.3967 1.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-615.8498 -601.3210 -513.9366 -2.3012 2.9193 -3.1829

JOB |

Energies

Energy Value Units
SCF Done: -10035.4930679 Eh
Zero-point correction 0.077329 Eh
Thermal correction to Energy 0.130899 Eh
Thermal correction to Enthalpy 0.131843 Eh
Thermal correction to Gibbs Free Energy -0.014896 Eh
Sum of electronic and zero-point Energies -10035.415739 Eh
Sum of electronic and thermal Energies -10035.362169 Eh
Sum of electronic and thermal Enthalpies -10035.361225 Eh
Sum of electronic and thermal Free Energies -10035.507964 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7999 0.0083 -0.3966 1.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-615.8498 -601.3209 -513.9366 -2.3013 2.9195 -3.1828

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