GENERAL INFO

Title: 000026551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Cl 1 N 2 O 6 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: -2148.80453917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0430 -3.1882 -0.7728 3.2808

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.6834 -191.5336 -183.1616 -15.5568 -38.1947 -16.7044

JOB |

Energies

Energy Value Units
SCF Done: -2148.80460399 Eh
Zero-point correction 0.286255 Eh
Thermal correction to Energy 0.312347 Eh
Thermal correction to Enthalpy 0.313291 Eh
Thermal correction to Gibbs Free Energy 0.224184 Eh
Sum of electronic and zero-point Energies -2148.518349 Eh
Sum of electronic and thermal Energies -2148.492257 Eh
Sum of electronic and thermal Enthalpies -2148.491313 Eh
Sum of electronic and thermal Free Energies -2148.580420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0313 3.2178 0.6399 3.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.9901 -203.6419 -170.0574 -28.4744 26.2135 6.5765

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