GENERAL INFO

Title: 000183830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 F 3 N 2 O 2 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: -1494.89025807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6971 0.8290 5.4191 6.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5175 -140.4091 -142.0983 13.8324 9.2922 3.5975

JOB |

Energies

Energy Value Units
SCF Done: -1494.89025308 Eh
Zero-point correction 0.201626 Eh
Thermal correction to Energy 0.222206 Eh
Thermal correction to Enthalpy 0.223150 Eh
Thermal correction to Gibbs Free Energy 0.145997 Eh
Sum of electronic and zero-point Energies -1494.688627 Eh
Sum of electronic and thermal Energies -1494.668047 Eh
Sum of electronic and thermal Enthalpies -1494.667103 Eh
Sum of electronic and thermal Free Energies -1494.744256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5071 -2.5929 -4.9697 6.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7452 -148.9692 -140.2134 -7.2112 15.5469 1.1566

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