GENERAL INFO

Title: /Multiplicity/Mo7S23(SH)1 7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414200
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: HMo7S24
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: -5 7

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10033.2567568 Eh

Spin

S^2

S**2 before annihilation = 12.0374

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 0.0948 0.5930 0.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-810.9352 -807.5826 -543.7939 0.0220 0.0422 3.3247

JOB |

Energies

Energy Value Units
SCF Done: -10033.2567568 Eh
Zero-point correction 0.054022 Eh
Thermal correction to Energy 0.104527 Eh
Thermal correction to Enthalpy 0.105472 Eh
Thermal correction to Gibbs Free Energy -0.036203 Eh
Sum of electronic and zero-point Energies -10033.202735 Eh
Sum of electronic and thermal Energies -10033.152229 Eh
Sum of electronic and thermal Enthalpies -10033.151285 Eh
Sum of electronic and thermal Free Energies -10033.292960 Eh

Spin

S^2

S**2 before annihilation = 12.0374

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 0.0948 0.5930 0.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-810.9352 -807.5826 -543.7939 0.0219 0.0422 3.3247

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