GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH6 12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473992
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: -10036.4852292 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7394 -2.0106 0.4400 2.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-476.3653 -480.8171 -472.8150 9.8578 -0.9975 3.0427

JOB |

Energies

Energy Value Units
SCF Done: -10036.4852292 Eh
Zero-point correction 0.096060 Eh
Thermal correction to Energy 0.149857 Eh
Thermal correction to Enthalpy 0.150801 Eh
Thermal correction to Gibbs Free Energy 0.005752 Eh
Sum of electronic and zero-point Energies -10036.389169 Eh
Sum of electronic and thermal Energies -10036.335373 Eh
Sum of electronic and thermal Enthalpies -10036.334428 Eh
Sum of electronic and thermal Free Energies -10036.479477 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7394 -2.0105 0.4400 2.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-476.3652 -480.8171 -472.8150 9.8577 -0.9975 3.0427

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