GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH6 19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473999
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: -10036.4809230 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7411 -0.6705 0.4146 2.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-471.0807 -492.7539 -470.7068 -8.6060 0.7557 -2.0902

JOB |

Energies

Energy Value Units
SCF Done: -10036.4809230 Eh
Zero-point correction 0.095619 Eh
Thermal correction to Energy 0.149499 Eh
Thermal correction to Enthalpy 0.150443 Eh
Thermal correction to Gibbs Free Energy 0.004423 Eh
Sum of electronic and zero-point Energies -10036.385304 Eh
Sum of electronic and thermal Energies -10036.331424 Eh
Sum of electronic and thermal Enthalpies -10036.330479 Eh
Sum of electronic and thermal Free Energies -10036.476500 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7412 -0.6704 0.4146 2.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-471.0803 -492.7538 -470.7068 -8.6060 0.7558 -2.0902

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