GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413962
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: -10036.5694987 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2822 -1.1754 -0.8552 1.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-456.8836 -474.0939 -475.9711 12.7817 11.3919 2.0721

JOB |

Energies

Energy Value Units
SCF Done: -10036.5694987 Eh
Zero-point correction 0.103049 Eh
Thermal correction to Energy 0.152434 Eh
Thermal correction to Enthalpy 0.153379 Eh
Thermal correction to Gibbs Free Energy 0.020972 Eh
Sum of electronic and zero-point Energies -10036.466449 Eh
Sum of electronic and thermal Energies -10036.417064 Eh
Sum of electronic and thermal Enthalpies -10036.416120 Eh
Sum of electronic and thermal Free Energies -10036.548526 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2822 -1.1754 -0.8552 1.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-456.8838 -474.0938 -475.9711 12.7820 11.3919 2.0721

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