GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH3 53
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414065
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H3Mo7S24
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: -3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.8654935 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.0128 2.8453 2.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-694.6842 -694.4963 -525.3883 0.0132 0.0433 0.0276

JOB |

Energies

Energy Value Units
SCF Done: -10034.8654935 Eh
Zero-point correction 0.069856 Eh
Thermal correction to Energy 0.122634 Eh
Thermal correction to Enthalpy 0.123579 Eh
Thermal correction to Gibbs Free Energy -0.021998 Eh
Sum of electronic and zero-point Energies -10034.795637 Eh
Sum of electronic and thermal Energies -10034.742859 Eh
Sum of electronic and thermal Enthalpies -10034.741915 Eh
Sum of electronic and thermal Free Energies -10034.887492 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.0128 2.8454 2.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-694.6837 -694.4963 -525.3882 0.0132 0.0434 0.0277

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