GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH6 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473983
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: -10036.4764176 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0504 0.0463 1.2064 1.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-481.5378 -471.9905 -474.3527 1.5957 -5.5237 -0.3417

JOB |

Energies

Energy Value Units
SCF Done: -10036.4764176 Eh
Zero-point correction 0.095417 Eh
Thermal correction to Energy 0.149240 Eh
Thermal correction to Enthalpy 0.150184 Eh
Thermal correction to Gibbs Free Energy 0.005184 Eh
Sum of electronic and zero-point Energies -10036.381001 Eh
Sum of electronic and thermal Energies -10036.327178 Eh
Sum of electronic and thermal Enthalpies -10036.326234 Eh
Sum of electronic and thermal Free Energies -10036.471233 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0504 0.0463 1.2064 1.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-481.5377 -471.9904 -474.3527 1.5957 -5.5238 -0.3418

Report data Creative Commons License
This HTML file Creative Commons License