GENERAL INFO

Title: 000248705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150388
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: -1773.44691851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1800 -5.0788 0.5515 6.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8480 -155.9817 -152.3688 20.7886 7.8994 -2.1108

JOB |

Energies

Energy Value Units
SCF Done: -1773.44692991 Eh
Zero-point correction 0.280468 Eh
Thermal correction to Energy 0.302346 Eh
Thermal correction to Enthalpy 0.303290 Eh
Thermal correction to Gibbs Free Energy 0.227004 Eh
Sum of electronic and zero-point Energies -1773.166461 Eh
Sum of electronic and thermal Energies -1773.144584 Eh
Sum of electronic and thermal Enthalpies -1773.143640 Eh
Sum of electronic and thermal Free Energies -1773.219926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2187 -5.0400 -0.6701 6.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4525 -156.2812 -151.7834 -22.0474 8.8570 1.7575

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