GENERAL INFO

Title: /Multiplicity/Mo7S18(SH)6 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414174
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.7825330 Eh

Spin

S^2

S**2 before annihilation = 2.0294

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2355 0.0129 -0.0192 0.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-604.4436 -598.7505 -507.3009 0.1578 0.9866 0.0352

JOB |

Energies

Energy Value Units
SCF Done: -10036.7825330 Eh
Zero-point correction 0.101111 Eh
Thermal correction to Energy 0.150848 Eh
Thermal correction to Enthalpy 0.151792 Eh
Thermal correction to Gibbs Free Energy 0.016732 Eh
Sum of electronic and zero-point Energies -10036.681421 Eh
Sum of electronic and thermal Energies -10036.631685 Eh
Sum of electronic and thermal Enthalpies -10036.630741 Eh
Sum of electronic and thermal Free Energies -10036.765801 Eh

Spin

S^2

S**2 before annihilation = 2.0294

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2354 0.0129 -0.0192 0.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-604.4435 -598.7505 -507.3009 0.1576 0.9866 0.0353

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