GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH5 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473963
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: -10036.0520237 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7276 -1.8881 0.6141 2.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-542.7027 -536.1403 -495.3512 0.0200 2.7448 1.4782

JOB |

Energies

Energy Value Units
SCF Done: -10036.0520237 Eh
Zero-point correction 0.087294 Eh
Thermal correction to Energy 0.140843 Eh
Thermal correction to Enthalpy 0.141787 Eh
Thermal correction to Gibbs Free Energy -0.003106 Eh
Sum of electronic and zero-point Energies -10035.964729 Eh
Sum of electronic and thermal Energies -10035.911181 Eh
Sum of electronic and thermal Enthalpies -10035.910237 Eh
Sum of electronic and thermal Free Energies -10036.055129 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7276 -1.8881 0.6142 2.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-542.7029 -536.1409 -495.3513 0.0199 2.7447 1.4782

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