GENERAL INFO

Title: /Isomers_of_aHn_and_bHn/Other_structures c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413944
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: Mo7S24
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: -6 3

Full point group
Full point group C2H NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -10032.2976706 Eh

Spin

S^2

S**2 before annihilation = 2.0072

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-706.5322 -724.0439 -838.2907 -124.0529 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -10032.2976706 Eh
Zero-point correction 0.045228 Eh
Thermal correction to Energy 0.094199 Eh
Thermal correction to Enthalpy 0.095143 Eh
Thermal correction to Gibbs Free Energy -0.037656 Eh
Sum of electronic and zero-point Energies -10032.252442 Eh
Sum of electronic and thermal Energies -10032.203472 Eh
Sum of electronic and thermal Enthalpies -10032.202528 Eh
Sum of electronic and thermal Free Energies -10032.335326 Eh

Spin

S^2

S**2 before annihilation = 2.0072

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-706.5323 -724.0439 -838.2906 -124.0529 0.0000 -0.0000

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