GENERAL INFO

Title: 000296614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClN2O4S
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: -1616.71153237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3232 1.8571 -4.2517 5.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9914 -113.1692 -116.0894 17.7080 5.4287 -0.4668

JOB |

Energies

Energy Value Units
SCF Done: -1616.71151373 Eh
Zero-point correction 0.195782 Eh
Thermal correction to Energy 0.214042 Eh
Thermal correction to Enthalpy 0.214986 Eh
Thermal correction to Gibbs Free Energy 0.146231 Eh
Sum of electronic and zero-point Energies -1616.515732 Eh
Sum of electronic and thermal Energies -1616.497471 Eh
Sum of electronic and thermal Enthalpies -1616.496527 Eh
Sum of electronic and thermal Free Energies -1616.565282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2632 -2.7703 3.7587 5.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5661 -118.4868 -118.0984 -17.1231 -8.5888 -2.3758

Report data Creative Commons License
This HTML file Creative Commons License