GENERAL INFO

Title: /Multiplicity/Mo7S18(SH)6_neutral 3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/414154
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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -10036.5803082 Eh

Spin

S^2

S**2 before annihilation = 2.7939

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4308 -1.0038 0.0290 1.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-468.3499 -471.4958 -477.5239 2.0196 1.6089 0.5658

JOB |

Energies

Energy Value Units
SCF Done: -10036.5803082 Eh
Zero-point correction 0.102606 Eh
Thermal correction to Energy 0.151965 Eh
Thermal correction to Enthalpy 0.152909 Eh
Thermal correction to Gibbs Free Energy 0.019416 Eh
Sum of electronic and zero-point Energies -10036.477702 Eh
Sum of electronic and thermal Energies -10036.428343 Eh
Sum of electronic and thermal Enthalpies -10036.427399 Eh
Sum of electronic and thermal Free Energies -10036.560892 Eh

Spin

S^2

S**2 before annihilation = 2.7939

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4308 -1.0037 0.0290 1.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-468.3499 -471.4960 -477.5239 2.0197 1.6088 0.5658

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