GENERAL INFO

Title: 000251458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19FN2O6S
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: -1944.66036098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1393 -3.8331 -0.7954 5.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9405 -204.9181 -204.7389 -19.9472 -13.9332 -15.4325

JOB |

Energies

Energy Value Units
SCF Done: -1944.66037810 Eh
Zero-point correction 0.381636 Eh
Thermal correction to Energy 0.410224 Eh
Thermal correction to Enthalpy 0.411168 Eh
Thermal correction to Gibbs Free Energy 0.315811 Eh
Sum of electronic and zero-point Energies -1944.278742 Eh
Sum of electronic and thermal Energies -1944.250154 Eh
Sum of electronic and thermal Enthalpies -1944.249210 Eh
Sum of electronic and thermal Free Energies -1944.344567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4097 3.5969 -0.2765 5.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5925 -202.1490 -200.3693 -23.0102 20.2155 11.0203

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