GENERAL INFO

Title: 000042747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 Cl 1 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: -1771.14432013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9844 0.4219 0.6941 3.0929

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0935 -144.6203 -147.9333 21.3583 0.4946 4.5416

JOB |

Energies

Energy Value Units
SCF Done: -1771.14430909 Eh
Zero-point correction 0.239765 Eh
Thermal correction to Energy 0.258921 Eh
Thermal correction to Enthalpy 0.259866 Eh
Thermal correction to Gibbs Free Energy 0.189350 Eh
Sum of electronic and zero-point Energies -1770.904544 Eh
Sum of electronic and thermal Energies -1770.885388 Eh
Sum of electronic and thermal Enthalpies -1770.884443 Eh
Sum of electronic and thermal Free Energies -1770.954959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8130 0.9707 -0.8448 3.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9004 -126.1559 -148.2802 -12.7020 1.7702 2.5773

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