GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH5 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413983
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H5Mo7S24
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.1184870 Eh

Spin

S^2

S**2 before annihilation = 1.0077

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6324 -3.3950 1.7397 4.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-541.3619 -545.3840 -478.5894 -8.3663 -0.8870 3.6045

JOB |

Energies

Energy Value Units
SCF Done: -10036.1184870 Eh
Zero-point correction 0.093870 Eh
Thermal correction to Energy 0.143111 Eh
Thermal correction to Enthalpy 0.144055 Eh
Thermal correction to Gibbs Free Energy 0.012088 Eh
Sum of electronic and zero-point Energies -10036.024617 Eh
Sum of electronic and thermal Energies -10035.975376 Eh
Sum of electronic and thermal Enthalpies -10035.974432 Eh
Sum of electronic and thermal Free Energies -10036.106399 Eh

Spin

S^2

S**2 before annihilation = 1.0077

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6325 -3.3950 1.7398 4.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-541.3619 -545.3840 -478.5894 -8.3662 -0.8869 3.6045

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