GENERAL INFO

Title: 000206534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClN2O4S
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: -1923.67754888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6169 1.5685 -2.6413 4.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1223 -156.7225 -169.1481 -17.5117 -18.4522 5.6570

JOB |

Energies

Energy Value Units
SCF Done: -1923.67759917 Eh
Zero-point correction 0.287798 Eh
Thermal correction to Energy 0.311874 Eh
Thermal correction to Enthalpy 0.312818 Eh
Thermal correction to Gibbs Free Energy 0.231112 Eh
Sum of electronic and zero-point Energies -1923.389801 Eh
Sum of electronic and thermal Energies -1923.365725 Eh
Sum of electronic and thermal Enthalpies -1923.364781 Eh
Sum of electronic and thermal Free Energies -1923.446488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4864 2.5308 -1.9888 4.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7063 -159.3332 -164.2484 -9.9109 -22.4612 9.2983

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