GENERAL INFO

Title: 000287839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Cl2N2O2S
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: -2194.84193824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3319 1.0602 -1.4515 2.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9909 -153.8505 -149.7310 -4.4203 -1.2414 -4.3084

JOB |

Energies

Energy Value Units
SCF Done: -2194.84194744 Eh
Zero-point correction 0.267890 Eh
Thermal correction to Energy 0.290149 Eh
Thermal correction to Enthalpy 0.291093 Eh
Thermal correction to Gibbs Free Energy 0.211075 Eh
Sum of electronic and zero-point Energies -2194.574057 Eh
Sum of electronic and thermal Energies -2194.551798 Eh
Sum of electronic and thermal Enthalpies -2194.550854 Eh
Sum of electronic and thermal Free Energies -2194.630872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9534 2.0745 0.7406 2.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4760 -147.1024 -151.2980 0.3800 6.4957 0.0396

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