GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413963
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: H6Mo7S24
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.5520591 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8209 -0.4806 0.6465 1.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.2848 -482.3525 -478.9128 5.0911 5.9588 2.2154

JOB |

Energies

Energy Value Units
SCF Done: -10036.5520591 Eh
Zero-point correction 0.102812 Eh
Thermal correction to Energy 0.152720 Eh
Thermal correction to Enthalpy 0.153664 Eh
Thermal correction to Gibbs Free Energy 0.019036 Eh
Sum of electronic and zero-point Energies -10036.449247 Eh
Sum of electronic and thermal Energies -10036.399340 Eh
Sum of electronic and thermal Enthalpies -10036.398395 Eh
Sum of electronic and thermal Free Energies -10036.533023 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8208 -0.4805 0.6465 1.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.2849 -482.3526 -478.9128 5.0912 5.9588 2.2154

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