GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH4 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413986
Program: Gaussian 16 ES64L-G16RevC.02
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: -10035.5669379 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1225 -2.9914 1.9602 3.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-602.9041 -599.9837 -504.3361 6.9911 -1.7829 -1.8049

JOB |

Energies

Energy Value Units
SCF Done: -10035.5669379 Eh
Zero-point correction 0.084399 Eh
Thermal correction to Energy 0.133512 Eh
Thermal correction to Enthalpy 0.134456 Eh
Thermal correction to Gibbs Free Energy 0.001591 Eh
Sum of electronic and zero-point Energies -10035.482539 Eh
Sum of electronic and thermal Energies -10035.433426 Eh
Sum of electronic and thermal Enthalpies -10035.432482 Eh
Sum of electronic and thermal Free Energies -10035.565347 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1226 -2.9914 1.9602 3.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-602.9040 -599.9836 -504.3361 6.9911 -1.7829 -1.8049

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