GENERAL INFO

Title: /Multiplicity/Mo7S18(SH)6_neutral 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414155
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: -10036.5819062 Eh

Spin

S^2

S**2 before annihilation = 1.1928

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -0.0044 -0.0020 0.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-472.3426 -468.1571 -477.5398 -0.9590 1.0880 -0.0749

JOB |

Energies

Energy Value Units
SCF Done: -10036.5819062 Eh
Zero-point correction 0.103254 Eh
Thermal correction to Energy 0.152256 Eh
Thermal correction to Enthalpy 0.153200 Eh
Thermal correction to Gibbs Free Energy 0.022689 Eh
Sum of electronic and zero-point Energies -10036.478652 Eh
Sum of electronic and thermal Energies -10036.429651 Eh
Sum of electronic and thermal Enthalpies -10036.428706 Eh
Sum of electronic and thermal Free Energies -10036.559218 Eh

Spin

S^2

S**2 before annihilation = 1.1928

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0044 -0.0044 -0.0019 0.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-472.3426 -468.1570 -477.5398 -0.9588 1.0880 -0.0749

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