GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414123
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: -10034.1405330 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0688 1.3737 0.4403 1.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-752.2229 -739.7657 -549.6130 -4.4677 1.3431 -1.2319

JOB |

Energies

Energy Value Units
SCF Done: -10034.1405330 Eh
Zero-point correction 0.060841 Eh
Thermal correction to Energy 0.113494 Eh
Thermal correction to Enthalpy 0.114438 Eh
Thermal correction to Gibbs Free Energy -0.030693 Eh
Sum of electronic and zero-point Energies -10034.079692 Eh
Sum of electronic and thermal Energies -10034.027039 Eh
Sum of electronic and thermal Enthalpies -10034.026095 Eh
Sum of electronic and thermal Free Energies -10034.171226 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0688 1.3737 0.4403 1.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-752.2227 -739.7657 -549.6130 -4.4677 1.3430 -1.2319

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