GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S17 S17
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23617
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C11H10BrNO4RhS
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1301.20500020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9705 4.3470 -4.8003 8.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7910 -107.7973 -130.8777 -11.0822 6.0423 1.2480

JOB |

Energies

Energy Value Units
SCF Done: -1301.20500020 Eh
Zero-point correction 0.200592 Eh
Thermal correction to Energy 0.218737 Eh
Thermal correction to Enthalpy 0.219681 Eh
Thermal correction to Gibbs Free Energy 0.152124 Eh
Sum of electronic and zero-point Energies -1301.004408 Eh
Sum of electronic and thermal Energies -1300.986264 Eh
Sum of electronic and thermal Enthalpies -1300.985319 Eh
Sum of electronic and thermal Free Energies -1301.052876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9705 4.3470 -4.8003 8.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7910 -107.7973 -130.8777 -11.0822 6.0423 1.2480

Report data Creative Commons License
This HTML file Creative Commons License