GENERAL INFO

Title: 000129684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 F 5 N 3 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: -2092.76835071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1193 6.4584 -1.3438 9.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4857 -174.4852 -197.5968 -29.0046 8.5257 -1.4659

JOB |

Energies

Energy Value Units
SCF Done: -2092.76833127 Eh
Zero-point correction 0.305504 Eh
Thermal correction to Energy 0.335953 Eh
Thermal correction to Enthalpy 0.336897 Eh
Thermal correction to Gibbs Free Energy 0.238165 Eh
Sum of electronic and zero-point Energies -2092.462828 Eh
Sum of electronic and thermal Energies -2092.432378 Eh
Sum of electronic and thermal Enthalpies -2092.431434 Eh
Sum of electronic and thermal Free Energies -2092.530166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9235 6.7754 0.6014 9.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4224 -173.0737 -196.9540 32.1079 5.4538 -0.3998

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