GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH4 4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414050
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: -10035.5184782 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4019 0.3930 -0.2034 0.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-621.0026 -594.7202 -514.6276 -2.0986 1.0513 0.5568

JOB |

Energies

Energy Value Units
SCF Done: -10035.5184782 Eh
Zero-point correction 0.079122 Eh
Thermal correction to Energy 0.131967 Eh
Thermal correction to Enthalpy 0.132911 Eh
Thermal correction to Gibbs Free Energy -0.010792 Eh
Sum of electronic and zero-point Energies -10035.439356 Eh
Sum of electronic and thermal Energies -10035.386512 Eh
Sum of electronic and thermal Enthalpies -10035.385567 Eh
Sum of electronic and thermal Free Energies -10035.529271 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4019 0.3930 -0.2035 0.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-621.0025 -594.7204 -514.6276 -2.0987 1.0513 0.5568

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