GENERAL INFO

Title: prodFA-Z
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60623
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C14H17NO3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1222.26202156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0733 0.3021 -4.8226 4.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9048 -106.5518 -120.8932 13.2816 7.2330 -17.3203

JOB |

Energies

Energy Value Units
SCF Done: -1222.26202156 Eh
Zero-point correction 0.293085 Eh
Thermal correction to Energy 0.311043 Eh
Thermal correction to Enthalpy 0.311987 Eh
Thermal correction to Gibbs Free Energy 0.245895 Eh
Sum of electronic and zero-point Energies -1221.968936 Eh
Sum of electronic and thermal Energies -1221.950978 Eh
Sum of electronic and thermal Enthalpies -1221.950034 Eh
Sum of electronic and thermal Free Energies -1222.016127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0733 0.3020 -4.8226 4.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9048 -106.5518 -120.8932 13.2816 7.2330 -17.3203

Report data Creative Commons License
This HTML file Creative Commons License