GENERAL INFO

Title: /Multiplicity/Mo7S18(SH)6 5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414173
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: -2 5

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.7776845 Eh

Spin

S^2

S**2 before annihilation = 6.0168

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.2861 0.0797 0.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-600.2588 -599.2998 -507.8378 0.0030 0.0003 -0.3392

JOB |

Energies

Energy Value Units
SCF Done: -10036.7776845 Eh
Zero-point correction 0.101590 Eh
Thermal correction to Energy 0.151155 Eh
Thermal correction to Enthalpy 0.152099 Eh
Thermal correction to Gibbs Free Energy 0.018490 Eh
Sum of electronic and zero-point Energies -10036.676094 Eh
Sum of electronic and thermal Energies -10036.626530 Eh
Sum of electronic and thermal Enthalpies -10036.625586 Eh
Sum of electronic and thermal Free Energies -10036.759195 Eh

Spin

S^2

S**2 before annihilation = 6.0168

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.2861 0.0797 0.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-600.2590 -599.2996 -507.8378 0.0033 0.0003 -0.3392

Report data Creative Commons License
This HTML file Creative Commons License