GENERAL INFO

Title: 000289499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16ClFN2O4S
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: -2138.19434654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1849 -3.3057 -0.1519 11.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0538 -196.0213 -188.6012 41.3562 -13.7178 6.0760

JOB |

Energies

Energy Value Units
SCF Done: -2138.19435309 Eh
Zero-point correction 0.320594 Eh
Thermal correction to Energy 0.348194 Eh
Thermal correction to Enthalpy 0.349138 Eh
Thermal correction to Gibbs Free Energy 0.255860 Eh
Sum of electronic and zero-point Energies -2137.873759 Eh
Sum of electronic and thermal Energies -2137.846159 Eh
Sum of electronic and thermal Enthalpies -2137.845215 Eh
Sum of electronic and thermal Free Energies -2137.938493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1309 2.8479 -2.0133 11.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3477 -195.2596 -184.4731 43.5897 9.3237 0.0499

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