GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH6 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473981
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: -10036.4942527 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3765 2.0141 0.2445 2.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-474.3291 -476.0922 -472.5055 2.0933 -5.4919 -2.3321

JOB |

Energies

Energy Value Units
SCF Done: -10036.4942527 Eh
Zero-point correction 0.095182 Eh
Thermal correction to Energy 0.149531 Eh
Thermal correction to Enthalpy 0.150475 Eh
Thermal correction to Gibbs Free Energy 0.003792 Eh
Sum of electronic and zero-point Energies -10036.399071 Eh
Sum of electronic and thermal Energies -10036.344722 Eh
Sum of electronic and thermal Enthalpies -10036.343778 Eh
Sum of electronic and thermal Free Energies -10036.490460 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3765 2.0142 0.2444 2.0636

Quadrupole moment

XX YY ZZ XY XZ YZ
-474.3291 -476.0921 -472.5055 2.0933 -5.4919 -2.3320

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