GENERAL INFO

Title: 000219184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClNO2S
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: -1679.00026690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0313 -5.0788 0.8228 5.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9634 -136.9644 -137.6487 -10.8629 -15.6363 -0.2877

JOB |

Energies

Energy Value Units
SCF Done: -1679.00029855 Eh
Zero-point correction 0.238300 Eh
Thermal correction to Energy 0.257055 Eh
Thermal correction to Enthalpy 0.257999 Eh
Thermal correction to Gibbs Free Energy 0.189776 Eh
Sum of electronic and zero-point Energies -1678.761998 Eh
Sum of electronic and thermal Energies -1678.743244 Eh
Sum of electronic and thermal Enthalpies -1678.742300 Eh
Sum of electronic and thermal Free Energies -1678.810522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2248 -5.0748 -0.5324 5.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7143 -135.4142 -133.6027 -4.1388 -16.5509 1.2426

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