GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413969
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: -10036.5751309 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -1.1790 0.2073 1.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-468.1485 -470.5044 -478.0911 -0.0032 0.0081 0.6666

JOB |

Energies

Energy Value Units
SCF Done: -10036.5751309 Eh
Zero-point correction 0.103204 Eh
Thermal correction to Energy 0.152268 Eh
Thermal correction to Enthalpy 0.153213 Eh
Thermal correction to Gibbs Free Energy 0.022287 Eh
Sum of electronic and zero-point Energies -10036.471927 Eh
Sum of electronic and thermal Energies -10036.422863 Eh
Sum of electronic and thermal Enthalpies -10036.421918 Eh
Sum of electronic and thermal Free Energies -10036.552843 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -1.1789 0.2073 1.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-468.1490 -470.5040 -478.0911 -0.0033 0.0082 0.6666

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