GENERAL INFO

Title: 000231859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15ClN2O3S
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: -1924.63588715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2262 -8.0245 -3.2095 10.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2412 -162.5657 -168.8004 -17.5412 -1.9864 -2.0271

JOB |

Energies

Energy Value Units
SCF Done: -1924.63588209 Eh
Zero-point correction 0.296650 Eh
Thermal correction to Energy 0.320527 Eh
Thermal correction to Enthalpy 0.321471 Eh
Thermal correction to Gibbs Free Energy 0.238793 Eh
Sum of electronic and zero-point Energies -1924.339232 Eh
Sum of electronic and thermal Energies -1924.315355 Eh
Sum of electronic and thermal Enthalpies -1924.314411 Eh
Sum of electronic and thermal Free Energies -1924.397089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2896 8.0276 3.0754 10.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4533 -161.1239 -169.5506 14.4776 1.3757 -3.1422

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