GENERAL INFO

Title: 000156003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 N 1 O 4 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: -1829.27384960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4153 2.5893 -0.5294 3.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2328 -135.1762 -147.3818 -14.6906 3.8290 8.6048

JOB |

Energies

Energy Value Units
SCF Done: -1829.27381013 Eh
Zero-point correction 0.245524 Eh
Thermal correction to Energy 0.266485 Eh
Thermal correction to Enthalpy 0.267429 Eh
Thermal correction to Gibbs Free Energy 0.191854 Eh
Sum of electronic and zero-point Energies -1829.028286 Eh
Sum of electronic and thermal Energies -1829.007325 Eh
Sum of electronic and thermal Enthalpies -1829.006381 Eh
Sum of electronic and thermal Free Energies -1829.081957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4894 -2.0725 -1.5254 3.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5040 -130.2890 -153.7215 -11.5158 -10.9092 -0.1671

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