GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH6 16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473996
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: -10036.4812175 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6726 -2.3370 1.6796 3.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-485.7720 -471.4946 -472.9106 4.3227 -5.2494 -0.4754

JOB |

Energies

Energy Value Units
SCF Done: -10036.4812175 Eh
Zero-point correction 0.095536 Eh
Thermal correction to Energy 0.149559 Eh
Thermal correction to Enthalpy 0.150503 Eh
Thermal correction to Gibbs Free Energy 0.004437 Eh
Sum of electronic and zero-point Energies -10036.385681 Eh
Sum of electronic and thermal Energies -10036.331659 Eh
Sum of electronic and thermal Enthalpies -10036.330715 Eh
Sum of electronic and thermal Free Energies -10036.476780 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6726 -2.3370 1.6797 3.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-485.7721 -471.4945 -472.9105 4.3227 -5.2494 -0.4755

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