GENERAL INFO

Title: 000248706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClN2O2S
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: -1773.44599765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5719 -5.1801 0.7366 5.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7760 -151.5865 -152.3458 29.0153 10.1549 -1.9374

JOB |

Energies

Energy Value Units
SCF Done: -1773.44602337 Eh
Zero-point correction 0.280088 Eh
Thermal correction to Energy 0.302143 Eh
Thermal correction to Enthalpy 0.303088 Eh
Thermal correction to Gibbs Free Energy 0.224866 Eh
Sum of electronic and zero-point Energies -1773.165936 Eh
Sum of electronic and thermal Energies -1773.143880 Eh
Sum of electronic and thermal Enthalpies -1773.142936 Eh
Sum of electronic and thermal Free Energies -1773.221158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4167 -5.2052 -0.6605 5.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9099 -150.1091 -151.7738 -30.7584 10.2020 1.1115

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