GENERAL INFO

Title: 000284395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClNO2S
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: -1680.00800158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4291 4.9905 -1.4754 5.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4193 -139.5492 -138.6860 -21.1357 7.2051 1.9578

JOB |

Energies

Energy Value Units
SCF Done: -1680.00802414 Eh
Zero-point correction 0.259006 Eh
Thermal correction to Energy 0.278552 Eh
Thermal correction to Enthalpy 0.279497 Eh
Thermal correction to Gibbs Free Energy 0.209629 Eh
Sum of electronic and zero-point Energies -1679.749018 Eh
Sum of electronic and thermal Energies -1679.729472 Eh
Sum of electronic and thermal Enthalpies -1679.728528 Eh
Sum of electronic and thermal Free Energies -1679.798395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9379 -4.6886 -1.5388 5.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1197 -134.3827 -138.5505 -20.7852 -7.8820 -0.7606

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