GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413970
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: -10036.5777855 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6956 -0.9557 -0.0706 1.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-460.1612 -482.0047 -474.0312 8.7695 -1.5737 0.6681

JOB |

Energies

Energy Value Units
SCF Done: -10036.5777855 Eh
Zero-point correction 0.103385 Eh
Thermal correction to Energy 0.152384 Eh
Thermal correction to Enthalpy 0.153328 Eh
Thermal correction to Gibbs Free Energy 0.023086 Eh
Sum of electronic and zero-point Energies -10036.474401 Eh
Sum of electronic and thermal Energies -10036.425401 Eh
Sum of electronic and thermal Enthalpies -10036.424457 Eh
Sum of electronic and thermal Free Energies -10036.554700 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6957 -0.9556 -0.0706 1.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-460.1614 -482.0047 -474.0312 8.7695 -1.5737 0.6682

Report data Creative Commons License
This HTML file Creative Commons License