GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH4 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414047
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: -10035.5172421 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4728 -0.3414 -0.1576 1.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-611.6346 -605.6336 -512.1313 -0.2944 3.5040 -0.1294

JOB |

Energies

Energy Value Units
SCF Done: -10035.5172421 Eh
Zero-point correction 0.078456 Eh
Thermal correction to Energy 0.131555 Eh
Thermal correction to Enthalpy 0.132499 Eh
Thermal correction to Gibbs Free Energy -0.011384 Eh
Sum of electronic and zero-point Energies -10035.438786 Eh
Sum of electronic and thermal Energies -10035.385687 Eh
Sum of electronic and thermal Enthalpies -10035.384743 Eh
Sum of electronic and thermal Free Energies -10035.528626 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4727 -0.3414 -0.1576 1.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-611.6348 -605.6336 -512.1314 -0.2944 3.5040 -0.1293

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