GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/bHn/bH6 24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413948
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: -10036.5732809 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8925 -3.6088 1.9930 4.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-473.9780 -476.3835 -466.0904 1.2942 2.7060 3.6505

JOB |

Energies

Energy Value Units
SCF Done: -10036.5732809 Eh
Zero-point correction 0.103864 Eh
Thermal correction to Energy 0.152907 Eh
Thermal correction to Enthalpy 0.153851 Eh
Thermal correction to Gibbs Free Energy 0.022792 Eh
Sum of electronic and zero-point Energies -10036.469417 Eh
Sum of electronic and thermal Energies -10036.420374 Eh
Sum of electronic and thermal Enthalpies -10036.419430 Eh
Sum of electronic and thermal Free Energies -10036.550488 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8925 -3.6089 1.9930 4.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-473.9782 -476.3835 -466.0905 1.2944 2.7060 3.6506

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