GENERAL INFO

Title: /Multiplicity/Mo7S18(SH)6 13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414169
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: -2 13

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.6457841 Eh

Spin

S^2

S**2 before annihilation = 42.0832

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8061 -0.0005 0.8468 1.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-597.5729 -598.3540 -510.6127 -0.0031 -2.3845 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -10036.6457841 Eh
Zero-point correction 0.097857 Eh
Thermal correction to Energy 0.149843 Eh
Thermal correction to Enthalpy 0.150787 Eh
Thermal correction to Gibbs Free Energy 0.008825 Eh
Sum of electronic and zero-point Energies -10036.547927 Eh
Sum of electronic and thermal Energies -10036.495941 Eh
Sum of electronic and thermal Enthalpies -10036.494997 Eh
Sum of electronic and thermal Free Energies -10036.636959 Eh

Spin

S^2

S**2 before annihilation = 42.0832

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8061 -0.0005 0.8468 1.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-597.5729 -598.3539 -510.6127 -0.0030 -2.3845 0.0050

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