GENERAL INFO

Title: 000283235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O5S
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: -1882.18628488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5101 -2.3817 -2.3047 6.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9751 -177.5308 -144.9436 11.6531 5.7323 -2.4360

JOB |

Energies

Energy Value Units
SCF Done: -1882.18629673 Eh
Zero-point correction 0.231376 Eh
Thermal correction to Energy 0.252868 Eh
Thermal correction to Enthalpy 0.253812 Eh
Thermal correction to Gibbs Free Energy 0.176884 Eh
Sum of electronic and zero-point Energies -1881.954921 Eh
Sum of electronic and thermal Energies -1881.933429 Eh
Sum of electronic and thermal Enthalpies -1881.932485 Eh
Sum of electronic and thermal Free Energies -1882.009413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7258 -2.5058 -1.5129 6.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4286 -177.8980 -146.1168 11.3279 3.7840 0.1225

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