GENERAL INFO

Title: 000289401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8ClF2NO2S
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: -1837.91379048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5538 0.6452 -0.5350 6.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2992 -129.2797 -146.4428 -9.3355 1.5964 1.8407

JOB |

Energies

Energy Value Units
SCF Done: -1837.91378191 Eh
Zero-point correction 0.192846 Eh
Thermal correction to Energy 0.211019 Eh
Thermal correction to Enthalpy 0.211963 Eh
Thermal correction to Gibbs Free Energy 0.145161 Eh
Sum of electronic and zero-point Energies -1837.720936 Eh
Sum of electronic and thermal Energies -1837.702763 Eh
Sum of electronic and thermal Enthalpies -1837.701819 Eh
Sum of electronic and thermal Free Energies -1837.768621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5722 0.2502 -0.6266 6.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1650 -128.4564 -146.6062 -6.6564 2.5441 -0.4202

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