GENERAL INFO

Title: /Multiplicity/Mo7S19(SH)5_neg2 12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414156
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H5Mo7S24
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 12

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.0739208 Eh

Spin

S^2

S**2 before annihilation = 35.8454

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8490 -0.0532 0.7948 1.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-599.7589 -597.0068 -507.1430 -0.1010 -1.6824 -0.0466

JOB |

Energies

Energy Value Units
SCF Done: -10036.0739208 Eh
Zero-point correction 0.089845 Eh
Thermal correction to Energy 0.141216 Eh
Thermal correction to Enthalpy 0.142160 Eh
Thermal correction to Gibbs Free Energy 0.000791 Eh
Sum of electronic and zero-point Energies -10035.984076 Eh
Sum of electronic and thermal Energies -10035.932705 Eh
Sum of electronic and thermal Enthalpies -10035.931761 Eh
Sum of electronic and thermal Free Energies -10036.073129 Eh

Spin

S^2

S**2 before annihilation = 35.8454

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8491 -0.0532 0.7949 1.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-599.7587 -597.0067 -507.1430 -0.1010 -1.6825 -0.0466

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