GENERAL INFO

Title: 000291463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2O5S
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: -1844.07682003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9631 -4.4727 2.5695 7.8845

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0842 -144.1251 -117.3493 25.0842 8.9278 8.4123

JOB |

Energies

Energy Value Units
SCF Done: -1844.07678464 Eh
Zero-point correction 0.223853 Eh
Thermal correction to Energy 0.245195 Eh
Thermal correction to Enthalpy 0.246140 Eh
Thermal correction to Gibbs Free Energy 0.169850 Eh
Sum of electronic and zero-point Energies -1843.852931 Eh
Sum of electronic and thermal Energies -1843.831589 Eh
Sum of electronic and thermal Enthalpies -1843.830645 Eh
Sum of electronic and thermal Free Energies -1843.906935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4641 2.6388 5.0336 7.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6793 -125.9303 -145.3209 28.0595 -21.7392 5.3956

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