GENERAL INFO

Title: P1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/26107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C16H15NO2S
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 SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1222.03856755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4917 -4.4064 -1.9417 6.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2415 -140.5969 -119.2498 20.6064 1.1798 1.5800

JOB |

Energies

Energy Value Units
SCF Done: -1222.03856755 Eh
Zero-point correction 0.274840 Eh
Thermal correction to Energy 0.292830 Eh
Thermal correction to Enthalpy 0.293774 Eh
Thermal correction to Gibbs Free Energy 0.226074 Eh
Sum of electronic and zero-point Energies -1221.763727 Eh
Sum of electronic and thermal Energies -1221.745738 Eh
Sum of electronic and thermal Enthalpies -1221.744794 Eh
Sum of electronic and thermal Free Energies -1221.812493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4917 -4.4064 -1.9417 6.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2415 -140.5969 -119.2498 20.6063 1.1798 1.5800

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