GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH4 17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414037
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: -10035.5157199 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0825 -0.6472 -1.4893 1.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-622.0023 -602.8218 -512.0897 -0.7956 1.6202 -2.4621

JOB |

Energies

Energy Value Units
SCF Done: -10035.5157199 Eh
Zero-point correction 0.078231 Eh
Thermal correction to Energy 0.131528 Eh
Thermal correction to Enthalpy 0.132472 Eh
Thermal correction to Gibbs Free Energy -0.012794 Eh
Sum of electronic and zero-point Energies -10035.437489 Eh
Sum of electronic and thermal Energies -10035.384192 Eh
Sum of electronic and thermal Enthalpies -10035.383248 Eh
Sum of electronic and thermal Free Energies -10035.528514 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0825 -0.6471 -1.4893 1.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-622.0023 -602.8219 -512.0897 -0.7956 1.6201 -2.4621

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