GENERAL INFO

Title: 000286744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Cl2N2O3S
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: -2231.78355772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6045 -7.9811 1.2695 9.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5163 -149.8071 -151.6886 -9.1404 14.1095 15.6094

JOB |

Energies

Energy Value Units
SCF Done: -2231.78360362 Eh
Zero-point correction 0.260956 Eh
Thermal correction to Energy 0.284374 Eh
Thermal correction to Enthalpy 0.285319 Eh
Thermal correction to Gibbs Free Energy 0.203960 Eh
Sum of electronic and zero-point Energies -2231.522648 Eh
Sum of electronic and thermal Energies -2231.499229 Eh
Sum of electronic and thermal Enthalpies -2231.498285 Eh
Sum of electronic and thermal Free Energies -2231.579644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9955 8.3211 1.1449 9.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7388 -148.0430 -150.4907 -9.3369 -14.7058 -14.4036

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