GENERAL INFO

Title: 000053359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 F 3 N 1 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: -1594.64433447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2960 3.1804 2.9894 4.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7872 -118.6082 -152.5618 -10.8876 11.2997 -5.0996

JOB |

Energies

Energy Value Units
SCF Done: -1594.64433859 Eh
Zero-point correction 0.271634 Eh
Thermal correction to Energy 0.294789 Eh
Thermal correction to Enthalpy 0.295733 Eh
Thermal correction to Gibbs Free Energy 0.216491 Eh
Sum of electronic and zero-point Energies -1594.372705 Eh
Sum of electronic and thermal Energies -1594.349550 Eh
Sum of electronic and thermal Enthalpies -1594.348606 Eh
Sum of electronic and thermal Free Energies -1594.427848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2069 3.5996 -2.5516 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5056 -120.6822 -149.2177 7.7419 10.8456 11.1245

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