GENERAL INFO

Title: 000275448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13F5N2O2S
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: -1925.09344846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3508 -0.5394 5.7628 7.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6945 -154.9111 -189.6644 -14.5245 11.9523 -3.6689

JOB |

Energies

Energy Value Units
SCF Done: -1925.09338829 Eh
Zero-point correction 0.285759 Eh
Thermal correction to Energy 0.313296 Eh
Thermal correction to Enthalpy 0.314240 Eh
Thermal correction to Gibbs Free Energy 0.221872 Eh
Sum of electronic and zero-point Energies -1924.807629 Eh
Sum of electronic and thermal Energies -1924.780092 Eh
Sum of electronic and thermal Enthalpies -1924.779148 Eh
Sum of electronic and thermal Free Energies -1924.871516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6442 2.5205 -4.9504 7.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0561 -166.6640 -188.9471 10.6014 16.2685 5.9317

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