GENERAL INFO

Title: B12I11_C2H6S_TS_+035_+159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314993
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C2H6B12I11S
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4053.03106197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4910 -0.1599 6.0758 8.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.9974 -435.9216 -415.3776 1.6648 -20.6137 -1.0322

JOB |

Energies

Energy Value Units
SCF Done: -4053.03106197 Eh
Zero-point correction 0.135167 Eh
Thermal correction to Energy 0.169059 Eh
Thermal correction to Enthalpy 0.170004 Eh
Thermal correction to Gibbs Free Energy 0.061031 Eh
Sum of electronic and zero-point Energies -4052.895895 Eh
Sum of electronic and thermal Energies -4052.862003 Eh
Sum of electronic and thermal Enthalpies -4052.861058 Eh
Sum of electronic and thermal Free Energies -4052.970031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4910 -0.1599 6.0758 8.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.9974 -435.9216 -415.3776 1.6648 -20.6137 -1.0322

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