GENERAL INFO

Title: 000247786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2O3S
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: -1693.86276058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0447 1.2539 -1.2812 6.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0992 -119.0545 -138.6686 12.6472 -12.1672 2.5825

JOB |

Energies

Energy Value Units
SCF Done: -1693.86276617 Eh
Zero-point correction 0.215820 Eh
Thermal correction to Energy 0.235043 Eh
Thermal correction to Enthalpy 0.235988 Eh
Thermal correction to Gibbs Free Energy 0.165673 Eh
Sum of electronic and zero-point Energies -1693.646946 Eh
Sum of electronic and thermal Energies -1693.627723 Eh
Sum of electronic and thermal Enthalpies -1693.626779 Eh
Sum of electronic and thermal Free Energies -1693.697093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0857 -0.9252 1.3653 6.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5537 -118.0681 -139.0584 -11.5087 12.6094 1.8182

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