GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413950
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: -10036.5689531 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9739 -2.9098 1.5142 3.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-472.2527 -478.1063 -466.1302 7.3785 2.3180 2.7183

JOB |

Energies

Energy Value Units
SCF Done: -10036.5689531 Eh
Zero-point correction 0.104000 Eh
Thermal correction to Energy 0.153185 Eh
Thermal correction to Enthalpy 0.154129 Eh
Thermal correction to Gibbs Free Energy 0.022183 Eh
Sum of electronic and zero-point Energies -10036.464953 Eh
Sum of electronic and thermal Energies -10036.415768 Eh
Sum of electronic and thermal Enthalpies -10036.414824 Eh
Sum of electronic and thermal Free Energies -10036.546770 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9739 -2.9099 1.5142 3.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-472.2527 -478.1061 -466.1302 7.3785 2.3180 2.7182

Report data Creative Commons License
This HTML file Creative Commons License