GENERAL INFO

Title: 000024319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 N 1 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: -1293.55060516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6171 -0.5249 -0.4434 6.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1980 -80.7504 -77.1492 -1.0836 -2.5057 4.7158

JOB |

Energies

Energy Value Units
SCF Done: -1293.55055702 Eh
Zero-point correction 0.091497 Eh
Thermal correction to Energy 0.101660 Eh
Thermal correction to Enthalpy 0.102605 Eh
Thermal correction to Gibbs Free Energy 0.053631 Eh
Sum of electronic and zero-point Energies -1293.459060 Eh
Sum of electronic and thermal Energies -1293.448897 Eh
Sum of electronic and thermal Enthalpies -1293.447952 Eh
Sum of electronic and thermal Free Energies -1293.496926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5354 -4.8664 0.0505 6.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4641 -79.7929 -76.4903 -5.0899 -5.0613 -1.5947

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