GENERAL INFO

Title: 000189435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 F 4 N 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: -1582.54079310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7777 -0.3969 -2.3286 3.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3113 -133.0910 -156.7085 12.0425 -6.2877 -1.0437

JOB |

Energies

Energy Value Units
SCF Done: -1582.54069452 Eh
Zero-point correction 0.268502 Eh
Thermal correction to Energy 0.290554 Eh
Thermal correction to Enthalpy 0.291499 Eh
Thermal correction to Gibbs Free Energy 0.215076 Eh
Sum of electronic and zero-point Energies -1582.272193 Eh
Sum of electronic and thermal Energies -1582.250140 Eh
Sum of electronic and thermal Enthalpies -1582.249196 Eh
Sum of electronic and thermal Free Energies -1582.325618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4146 -0.1825 -2.7260 3.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9329 -129.7285 -154.9861 9.5394 4.8723 2.3596

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