GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH4 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413992
Program: Gaussian 16 ES64L-G16RevC.02
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: -10035.5658276 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8575 -0.9146 2.0156 2.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-614.1859 -610.2446 -491.8607 -2.4493 2.4288 2.6542

JOB |

Energies

Energy Value Units
SCF Done: -10035.5658276 Eh
Zero-point correction 0.084893 Eh
Thermal correction to Energy 0.133928 Eh
Thermal correction to Enthalpy 0.134873 Eh
Thermal correction to Gibbs Free Energy 0.002831 Eh
Sum of electronic and zero-point Energies -10035.480935 Eh
Sum of electronic and thermal Energies -10035.431899 Eh
Sum of electronic and thermal Enthalpies -10035.430955 Eh
Sum of electronic and thermal Free Energies -10035.562996 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8575 -0.9145 2.0156 2.8895

Quadrupole moment

XX YY ZZ XY XZ YZ
-614.1859 -610.2446 -491.8607 -2.4493 2.4288 2.6542

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