GENERAL INFO

Title: /Multiplicity/Mo7S18(SH)6_neutral 13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414149
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 13

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.4752329 Eh

Spin

S^2

S**2 before annihilation = 42.0833

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0819 -0.2676 0.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-459.6320 -455.8524 -481.1769 0.0003 0.0000 3.7480

JOB |

Energies

Energy Value Units
SCF Done: -10036.4752329 Eh
Zero-point correction 0.099407 Eh
Thermal correction to Energy 0.150877 Eh
Thermal correction to Enthalpy 0.151821 Eh
Thermal correction to Gibbs Free Energy 0.011366 Eh
Sum of electronic and zero-point Energies -10036.375826 Eh
Sum of electronic and thermal Energies -10036.324356 Eh
Sum of electronic and thermal Enthalpies -10036.323412 Eh
Sum of electronic and thermal Free Energies -10036.463867 Eh

Spin

S^2

S**2 before annihilation = 42.0833

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0818 -0.2677 0.2799

Quadrupole moment

XX YY ZZ XY XZ YZ
-459.6317 -455.8523 -481.1769 0.0003 0.0000 3.7480

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