GENERAL INFO

Title: 000241264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClNO5S
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: -1749.56560615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0704 0.9055 -1.9794 7.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7370 -121.3639 -136.7059 -0.6919 -0.9538 7.0987

JOB |

Energies

Energy Value Units
SCF Done: -1749.56557740 Eh
Zero-point correction 0.179068 Eh
Thermal correction to Energy 0.197812 Eh
Thermal correction to Enthalpy 0.198756 Eh
Thermal correction to Gibbs Free Energy 0.127194 Eh
Sum of electronic and zero-point Energies -1749.386509 Eh
Sum of electronic and thermal Energies -1749.367766 Eh
Sum of electronic and thermal Enthalpies -1749.366821 Eh
Sum of electronic and thermal Free Energies -1749.438383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1387 0.0865 -1.9381 7.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5490 -118.5820 -139.4488 -0.9687 -0.5439 -0.2157

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