GENERAL INFO

Title: 000001613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 F 3 N 3 O 3 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: -1817.01324571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6899 -3.1811 -1.3087 9.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5764 -166.9851 -164.9925 4.1439 -4.6023 -0.3482

JOB |

Energies

Energy Value Units
SCF Done: -1817.01319380 Eh
Zero-point correction 0.278070 Eh
Thermal correction to Energy 0.302843 Eh
Thermal correction to Enthalpy 0.303787 Eh
Thermal correction to Gibbs Free Energy 0.214633 Eh
Sum of electronic and zero-point Energies -1816.735124 Eh
Sum of electronic and thermal Energies -1816.710351 Eh
Sum of electronic and thermal Enthalpies -1816.709407 Eh
Sum of electronic and thermal Free Energies -1816.798561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8670 2.8917 -0.5890 9.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3374 -167.2626 -165.3354 3.5553 5.6291 0.2444

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