GENERAL INFO

Title: 000132542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 F 3 N 2 O 3 S 2
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: -2121.63348698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3639 0.9334 1.1781 3.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2298 -171.7892 -172.8672 -1.9573 8.0943 4.6797

JOB |

Energies

Energy Value Units
SCF Done: -2121.63344997 Eh
Zero-point correction 0.256610 Eh
Thermal correction to Energy 0.281363 Eh
Thermal correction to Enthalpy 0.282308 Eh
Thermal correction to Gibbs Free Energy 0.200621 Eh
Sum of electronic and zero-point Energies -2121.376840 Eh
Sum of electronic and thermal Energies -2121.352087 Eh
Sum of electronic and thermal Enthalpies -2121.351142 Eh
Sum of electronic and thermal Free Energies -2121.432829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3512 0.9469 1.2029 3.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6673 -171.9396 -172.2170 -2.7714 7.9859 4.7011

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