GENERAL INFO

Title: 000015540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 N 1 O 4 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: -1443.69312281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8975 2.7680 -0.1933 8.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8190 -96.0278 -92.8165 -5.6959 0.0892 0.5308

JOB |

Energies

Energy Value Units
SCF Done: -1443.69310781 Eh
Zero-point correction 0.097457 Eh
Thermal correction to Energy 0.109903 Eh
Thermal correction to Enthalpy 0.110847 Eh
Thermal correction to Gibbs Free Energy 0.057119 Eh
Sum of electronic and zero-point Energies -1443.595651 Eh
Sum of electronic and thermal Energies -1443.583205 Eh
Sum of electronic and thermal Enthalpies -1443.582261 Eh
Sum of electronic and thermal Free Energies -1443.635989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9457 -4.5073 1.2302 8.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0591 -92.6839 -92.9202 9.2644 -0.8485 0.0805

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