GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH4 19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414034
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: -10035.5113014 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1387 -0.2427 0.7396 0.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-621.7187 -604.1336 -511.2261 -2.7777 2.2233 -2.3661

JOB |

Energies

Energy Value Units
SCF Done: -10035.5113014 Eh
Zero-point correction 0.078669 Eh
Thermal correction to Energy 0.131808 Eh
Thermal correction to Enthalpy 0.132752 Eh
Thermal correction to Gibbs Free Energy -0.012208 Eh
Sum of electronic and zero-point Energies -10035.432633 Eh
Sum of electronic and thermal Energies -10035.379494 Eh
Sum of electronic and thermal Enthalpies -10035.378549 Eh
Sum of electronic and thermal Free Energies -10035.523510 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1387 -0.2427 0.7396 0.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-621.7186 -604.1338 -511.2262 -2.7777 2.2233 -2.3662

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