GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH5 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473961
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H5Mo7S24
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.0494332 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0627 -3.6848 0.9535 3.8067

Quadrupole moment

XX YY ZZ XY XZ YZ
-542.2710 -530.2396 -494.9989 1.5656 2.8995 2.8598

JOB |

Energies

Energy Value Units
SCF Done: -10036.0494332 Eh
Zero-point correction 0.087918 Eh
Thermal correction to Energy 0.141294 Eh
Thermal correction to Enthalpy 0.142238 Eh
Thermal correction to Gibbs Free Energy -0.002613 Eh
Sum of electronic and zero-point Energies -10035.961515 Eh
Sum of electronic and thermal Energies -10035.908140 Eh
Sum of electronic and thermal Enthalpies -10035.907195 Eh
Sum of electronic and thermal Free Energies -10036.052046 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0627 -3.6847 0.9535 3.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-542.2709 -530.2396 -494.9990 1.5657 2.8997 2.8600

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