GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH6 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473987
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: -10036.4826515 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2457 -3.5500 0.4897 4.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.8972 -476.7671 -474.7010 -9.3358 -3.0711 4.3171

JOB |

Energies

Energy Value Units
SCF Done: -10036.4826515 Eh
Zero-point correction 0.095588 Eh
Thermal correction to Energy 0.149667 Eh
Thermal correction to Enthalpy 0.150611 Eh
Thermal correction to Gibbs Free Energy 0.004622 Eh
Sum of electronic and zero-point Energies -10036.387063 Eh
Sum of electronic and thermal Energies -10036.332985 Eh
Sum of electronic and thermal Enthalpies -10036.332041 Eh
Sum of electronic and thermal Free Energies -10036.478030 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2457 -3.5500 0.4898 4.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-461.8975 -476.7673 -474.7010 -9.3361 -3.0711 4.3173

Report data Creative Commons License
This HTML file Creative Commons License