GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414096
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H3Mo7S24
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: -3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.8699069 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7962 1.1500 -0.1261 1.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-689.0564 -681.8853 -530.0604 -1.7336 -3.7196 0.0965

JOB |

Energies

Energy Value Units
SCF Done: -10034.8699069 Eh
Zero-point correction 0.069509 Eh
Thermal correction to Energy 0.122542 Eh
Thermal correction to Enthalpy 0.123486 Eh
Thermal correction to Gibbs Free Energy -0.022320 Eh
Sum of electronic and zero-point Energies -10034.800398 Eh
Sum of electronic and thermal Energies -10034.747365 Eh
Sum of electronic and thermal Enthalpies -10034.746421 Eh
Sum of electronic and thermal Free Energies -10034.892227 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7962 1.1500 -0.1261 1.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-689.0562 -681.8852 -530.0603 -1.7335 -3.7196 0.0964

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