GENERAL INFO

Title: 000047972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2 N 2 O 2 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: -2194.89704432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7938 -2.7706 0.1043 2.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1012 -162.4559 -156.0640 1.0226 -2.8733 8.2861

JOB |

Energies

Energy Value Units
SCF Done: -2194.89700913 Eh
Zero-point correction 0.268741 Eh
Thermal correction to Energy 0.291096 Eh
Thermal correction to Enthalpy 0.292041 Eh
Thermal correction to Gibbs Free Energy 0.211608 Eh
Sum of electronic and zero-point Energies -2194.628268 Eh
Sum of electronic and thermal Energies -2194.605913 Eh
Sum of electronic and thermal Enthalpies -2194.604969 Eh
Sum of electronic and thermal Free Energies -2194.685401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5206 2.8343 -0.1217 2.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8569 -162.7146 -155.8701 0.1470 4.0100 9.5224

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