GENERAL INFO

Title: /Multiplicity/Mo7S22(SH)2 11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414163
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H2Mo7S24
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: -4 11

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10034.0688245 Eh

Spin

S^2

S**2 before annihilation = 30.1246

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0272 -0.1115 0.7009 0.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-741.0909 -739.2174 -531.0901 -0.0753 -0.0086 -3.5036

JOB |

Energies

Energy Value Units
SCF Done: -10034.0688245 Eh
Zero-point correction 0.062741 Eh
Thermal correction to Energy 0.113830 Eh
Thermal correction to Enthalpy 0.114774 Eh
Thermal correction to Gibbs Free Energy -0.027510 Eh
Sum of electronic and zero-point Energies -10034.006084 Eh
Sum of electronic and thermal Energies -10033.954994 Eh
Sum of electronic and thermal Enthalpies -10033.954050 Eh
Sum of electronic and thermal Free Energies -10034.096335 Eh

Spin

S^2

S**2 before annihilation = 30.1246

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0272 -0.1115 0.7009 0.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-741.0910 -739.2173 -531.0901 -0.0754 -0.0086 -3.5035

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