GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH2 6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414140
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: -10034.1346834 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 0.1571 0.1890 0.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-749.7773 -726.5526 -552.7966 0.0284 0.0043 1.3608

JOB |

Energies

Energy Value Units
SCF Done: -10034.1346834 Eh
Zero-point correction 0.060880 Eh
Thermal correction to Energy 0.113501 Eh
Thermal correction to Enthalpy 0.114445 Eh
Thermal correction to Gibbs Free Energy -0.031000 Eh
Sum of electronic and zero-point Energies -10034.073804 Eh
Sum of electronic and thermal Energies -10034.021183 Eh
Sum of electronic and thermal Enthalpies -10034.020239 Eh
Sum of electronic and thermal Free Energies -10034.165684 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 0.1571 0.1890 0.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-749.7771 -726.5524 -552.7965 0.0284 0.0043 1.3607

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