GENERAL INFO

Title: B12I11_CH3S
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314999
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: CH3B12I11S
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4013.15396870 Eh

Spin

S^2

S**2 before annihilation = 0.7526

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2768 -0.0148 -3.2155 3.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.1843 -419.2245 -401.9231 0.2213 -4.4395 0.2750

JOB |

Energies

Energy Value Units
SCF Done: -4013.15396870 Eh
Zero-point correction 0.101744 Eh
Thermal correction to Energy 0.134182 Eh
Thermal correction to Enthalpy 0.135127 Eh
Thermal correction to Gibbs Free Energy 0.026294 Eh
Sum of electronic and zero-point Energies -4013.052225 Eh
Sum of electronic and thermal Energies -4013.019786 Eh
Sum of electronic and thermal Enthalpies -4013.018842 Eh
Sum of electronic and thermal Free Energies -4013.127674 Eh

Spin

S^2

S**2 before annihilation = 0.7526

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2768 -0.0148 -3.2155 3.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-420.1843 -419.2245 -401.9231 0.2213 -4.4395 0.2750

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