GENERAL INFO

Title: 000279068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClFN2O3S
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: -1871.59825965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6949 -2.1342 -1.4485 14.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4414 -159.7261 -147.9021 -7.4765 13.7320 5.3207

JOB |

Energies

Energy Value Units
SCF Done: -1871.59824237 Eh
Zero-point correction 0.266542 Eh
Thermal correction to Energy 0.289245 Eh
Thermal correction to Enthalpy 0.290189 Eh
Thermal correction to Gibbs Free Energy 0.210885 Eh
Sum of electronic and zero-point Energies -1871.331701 Eh
Sum of electronic and thermal Energies -1871.308998 Eh
Sum of electronic and thermal Enthalpies -1871.308054 Eh
Sum of electronic and thermal Free Energies -1871.387358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8014 -1.4425 -1.1991 14.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2620 -150.5253 -156.0417 -13.0435 5.0735 5.7109

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