GENERAL INFO

Title: 000072154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 2 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2290.81973246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4373 2.2401 -0.2864 2.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1043 -180.5982 -163.0734 8.4667 -0.1252 -3.7680

JOB |

Energies

Energy Value Units
SCF Done: -2290.81972218 Eh
Zero-point correction 0.265413 Eh
Thermal correction to Energy 0.288915 Eh
Thermal correction to Enthalpy 0.289859 Eh
Thermal correction to Gibbs Free Energy 0.207783 Eh
Sum of electronic and zero-point Energies -2290.554309 Eh
Sum of electronic and thermal Energies -2290.530807 Eh
Sum of electronic and thermal Enthalpies -2290.529863 Eh
Sum of electronic and thermal Free Energies -2290.611939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3109 2.3060 0.3581 2.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6717 -179.8733 -163.2768 -8.6876 0.6428 4.7837

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