GENERAL INFO

Title: /Multiplicity/Mo7S21(SH)3 11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414191
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H3Mo7S24
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: -3 11

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.8326944 Eh

Spin

S^2

S**2 before annihilation = 30.1079

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 1.4129 1.4265 2.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-676.6728 -659.6523 -518.6085 -0.0122 -0.0177 -4.7120

JOB |

Energies

Energy Value Units
SCF Done: -10034.8326944 Eh
Zero-point correction 0.072886 Eh
Thermal correction to Energy 0.123375 Eh
Thermal correction to Enthalpy 0.124320 Eh
Thermal correction to Gibbs Free Energy -0.014364 Eh
Sum of electronic and zero-point Energies -10034.759808 Eh
Sum of electronic and thermal Energies -10034.709319 Eh
Sum of electronic and thermal Enthalpies -10034.708375 Eh
Sum of electronic and thermal Free Energies -10034.847058 Eh

Spin

S^2

S**2 before annihilation = 30.1079

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 1.4129 1.4265 2.0078

Quadrupole moment

XX YY ZZ XY XZ YZ
-676.6729 -659.6523 -518.6085 -0.0121 -0.0177 -4.7120

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