GENERAL INFO

Title: 000233911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClNO2S
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: -1681.39773035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9521 -0.3750 -1.9971 2.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6282 -137.7890 -142.8422 14.9482 8.9135 -2.5878

JOB |

Energies

Energy Value Units
SCF Done: -1681.39780772 Eh
Zero-point correction 0.284757 Eh
Thermal correction to Energy 0.304262 Eh
Thermal correction to Enthalpy 0.305207 Eh
Thermal correction to Gibbs Free Energy 0.231155 Eh
Sum of electronic and zero-point Energies -1681.113050 Eh
Sum of electronic and thermal Energies -1681.093545 Eh
Sum of electronic and thermal Enthalpies -1681.092601 Eh
Sum of electronic and thermal Free Energies -1681.166652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9280 1.0912 1.7403 2.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3686 -129.4068 -143.4995 -13.9160 -8.4859 -2.0529

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