GENERAL INFO

Title: 000124939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 F 3 N 2 O 4 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: -1877.27958523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9575 -3.7100 1.1049 4.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3112 -187.1904 -198.1908 -4.2984 -9.7294 1.7141

JOB |

Energies

Energy Value Units
SCF Done: -1877.27947412 Eh
Zero-point correction 0.316347 Eh
Thermal correction to Energy 0.342060 Eh
Thermal correction to Enthalpy 0.343004 Eh
Thermal correction to Gibbs Free Energy 0.256368 Eh
Sum of electronic and zero-point Energies -1876.963127 Eh
Sum of electronic and thermal Energies -1876.937414 Eh
Sum of electronic and thermal Enthalpies -1876.936470 Eh
Sum of electronic and thermal Free Energies -1877.023106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2810 -3.6298 0.6594 4.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7087 -186.5665 -196.6094 -7.2199 -12.4344 4.4222

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