GENERAL INFO

Title: 000289497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14ClFN2O6S
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: -2287.20747248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1765 -7.7297 -0.4022 7.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.9239 -207.8362 -199.5604 7.7407 -6.8961 3.8103

JOB |

Energies

Energy Value Units
SCF Done: -2287.20747158 Eh
Zero-point correction 0.306057 Eh
Thermal correction to Energy 0.334610 Eh
Thermal correction to Enthalpy 0.335554 Eh
Thermal correction to Gibbs Free Energy 0.240313 Eh
Sum of electronic and zero-point Energies -2286.901415 Eh
Sum of electronic and thermal Energies -2286.872862 Eh
Sum of electronic and thermal Enthalpies -2286.871918 Eh
Sum of electronic and thermal Free Energies -2286.967159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2301 7.6983 -0.7191 7.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.9937 -204.0175 -198.8963 5.7732 4.1517 -3.8871

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