GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH4 11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414043
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: -10035.5072550 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7861 -1.2287 0.3631 3.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-603.6095 -611.5240 -512.3346 0.6546 -2.4947 0.0911

JOB |

Energies

Energy Value Units
SCF Done: -10035.5072550 Eh
Zero-point correction 0.078028 Eh
Thermal correction to Energy 0.131418 Eh
Thermal correction to Enthalpy 0.132362 Eh
Thermal correction to Gibbs Free Energy -0.013363 Eh
Sum of electronic and zero-point Energies -10035.429227 Eh
Sum of electronic and thermal Energies -10035.375837 Eh
Sum of electronic and thermal Enthalpies -10035.374893 Eh
Sum of electronic and thermal Free Energies -10035.520618 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7860 -1.2287 0.3631 3.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-603.6097 -611.5241 -512.3347 0.6544 -2.4945 0.0912

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