GENERAL INFO

Title: 000057535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 2 N 2 O 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2237.45253061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6013 -1.3466 -0.1273 2.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8348 -143.2346 -162.3040 -0.2018 15.7960 -7.1507

JOB |

Energies

Energy Value Units
SCF Done: -2237.45256110 Eh
Zero-point correction 0.348765 Eh
Thermal correction to Energy 0.372782 Eh
Thermal correction to Enthalpy 0.373726 Eh
Thermal correction to Gibbs Free Energy 0.290980 Eh
Sum of electronic and zero-point Energies -2237.103796 Eh
Sum of electronic and thermal Energies -2237.079779 Eh
Sum of electronic and thermal Enthalpies -2237.078835 Eh
Sum of electronic and thermal Free Energies -2237.161581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7753 0.9390 0.0964 2.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6611 -144.3844 -161.9187 11.4317 -15.9358 -4.7189

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