GENERAL INFO

Title: 000246401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19Cl2NO4S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2217.18180507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7208 -6.2851 -1.0497 6.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4896 -170.8703 -138.3739 25.1765 5.2488 0.4931

JOB |

Energies

Energy Value Units
SCF Done: -2217.18176190 Eh
Zero-point correction 0.311894 Eh
Thermal correction to Energy 0.337178 Eh
Thermal correction to Enthalpy 0.338122 Eh
Thermal correction to Gibbs Free Energy 0.249976 Eh
Sum of electronic and zero-point Energies -2216.869868 Eh
Sum of electronic and thermal Energies -2216.844584 Eh
Sum of electronic and thermal Enthalpies -2216.843640 Eh
Sum of electronic and thermal Free Energies -2216.931786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6565 5.4327 -3.3821 6.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6077 -153.7579 -153.6213 -22.4642 13.7799 16.5244

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