GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/aHn/aH4 12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414042
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H4Mo7S24
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 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10035.5168314 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4006 -0.8272 -0.1605 3.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-614.4216 -610.5639 -508.6975 0.2919 -1.1970 -0.1417

JOB |

Energies

Energy Value Units
SCF Done: -10035.5168314 Eh
Zero-point correction 0.079300 Eh
Thermal correction to Energy 0.132090 Eh
Thermal correction to Enthalpy 0.133034 Eh
Thermal correction to Gibbs Free Energy -0.010601 Eh
Sum of electronic and zero-point Energies -10035.437531 Eh
Sum of electronic and thermal Energies -10035.384742 Eh
Sum of electronic and thermal Enthalpies -10035.383798 Eh
Sum of electronic and thermal Free Energies -10035.527433 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4006 -0.8272 -0.1604 3.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-614.4220 -610.5640 -508.6975 0.2920 -1.1970 -0.1417

Report data Creative Commons License
This HTML file Creative Commons License