GENERAL INFO

Title: 000122916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 2 N 2 O 3 S 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2196.50680977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8739 8.4553 -0.5244 11.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9020 -121.9022 -147.8656 21.2717 11.1861 4.0915

JOB |

Energies

Energy Value Units
SCF Done: -2196.50680087 Eh
Zero-point correction 0.314675 Eh
Thermal correction to Energy 0.339643 Eh
Thermal correction to Enthalpy 0.340587 Eh
Thermal correction to Gibbs Free Energy 0.253579 Eh
Sum of electronic and zero-point Energies -2196.192126 Eh
Sum of electronic and thermal Energies -2196.167158 Eh
Sum of electronic and thermal Enthalpies -2196.166214 Eh
Sum of electronic and thermal Free Energies -2196.253222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8252 10.1430 0.5708 12.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4439 -113.7900 -148.0488 -24.6426 10.5394 -3.7662

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