GENERAL INFO

Title: 000284039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClNO2S
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: -1718.08709024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5022 4.3745 2.6651 5.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4582 -138.1941 -132.0408 -22.4162 -2.8382 -2.2112

JOB |

Energies

Energy Value Units
SCF Done: -1718.08704211 Eh
Zero-point correction 0.263868 Eh
Thermal correction to Energy 0.283650 Eh
Thermal correction to Enthalpy 0.284594 Eh
Thermal correction to Gibbs Free Energy 0.212223 Eh
Sum of electronic and zero-point Energies -1717.823174 Eh
Sum of electronic and thermal Energies -1717.803392 Eh
Sum of electronic and thermal Enthalpies -1717.802448 Eh
Sum of electronic and thermal Free Energies -1717.874819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3933 4.5682 2.3397 5.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7825 -143.9396 -132.1032 -25.3815 -5.6012 -5.0960

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