GENERAL INFO

Title: 000062863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 3 N 2 O 1 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: -1498.44392339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2064 1.4697 -0.6928 7.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4330 -126.1028 -146.9877 -11.0490 -9.6290 9.6923

JOB |

Energies

Energy Value Units
SCF Done: -1498.44396056 Eh
Zero-point correction 0.258749 Eh
Thermal correction to Energy 0.279641 Eh
Thermal correction to Enthalpy 0.280585 Eh
Thermal correction to Gibbs Free Energy 0.205726 Eh
Sum of electronic and zero-point Energies -1498.185211 Eh
Sum of electronic and thermal Energies -1498.164320 Eh
Sum of electronic and thermal Enthalpies -1498.163375 Eh
Sum of electronic and thermal Free Energies -1498.238235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3805 -3.0958 2.0679 7.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2346 -130.9332 -143.2258 11.8035 13.8293 7.7316

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