GENERAL INFO

Title: 000021319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 1 F 1 N 3 O 5 S 1
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: -2230.68636200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6555 -2.7666 -2.9128 6.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6024 -178.2941 -195.3917 19.8389 11.9279 -4.6346

JOB |

Energies

Energy Value Units
SCF Done: -2230.68637171 Eh
Zero-point correction 0.334507 Eh
Thermal correction to Energy 0.363606 Eh
Thermal correction to Enthalpy 0.364551 Eh
Thermal correction to Gibbs Free Energy 0.270850 Eh
Sum of electronic and zero-point Energies -2230.351864 Eh
Sum of electronic and thermal Energies -2230.322765 Eh
Sum of electronic and thermal Enthalpies -2230.321821 Eh
Sum of electronic and thermal Free Energies -2230.415522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8095 3.0257 -2.2840 6.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6759 -176.9211 -197.3858 19.4674 -10.2880 6.4413

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