GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413954
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: -10036.5711186 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2239 1.0227 3.0287 3.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-471.0965 -478.9621 -464.3804 -5.2902 1.7498 11.3862

JOB |

Energies

Energy Value Units
SCF Done: -10036.5711186 Eh
Zero-point correction 0.104324 Eh
Thermal correction to Energy 0.153162 Eh
Thermal correction to Enthalpy 0.154106 Eh
Thermal correction to Gibbs Free Energy 0.024147 Eh
Sum of electronic and zero-point Energies -10036.466795 Eh
Sum of electronic and thermal Energies -10036.417957 Eh
Sum of electronic and thermal Enthalpies -10036.417012 Eh
Sum of electronic and thermal Free Energies -10036.546972 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2240 1.0227 3.0287 3.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-471.0964 -478.9621 -464.3804 -5.2902 1.7498 11.3862

Report data Creative Commons License
This HTML file Creative Commons License