GENERAL INFO

Title: 000207658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 F 1 N 2 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: -1524.20042408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7477 0.5654 2.9754 5.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1992 -146.3367 -153.8027 -1.0432 -21.4659 14.8539

JOB |

Energies

Energy Value Units
SCF Done: -1524.20044890 Eh
Zero-point correction 0.261756 Eh
Thermal correction to Energy 0.284021 Eh
Thermal correction to Enthalpy 0.284965 Eh
Thermal correction to Gibbs Free Energy 0.206196 Eh
Sum of electronic and zero-point Energies -1523.938693 Eh
Sum of electronic and thermal Energies -1523.916428 Eh
Sum of electronic and thermal Enthalpies -1523.915484 Eh
Sum of electronic and thermal Free Energies -1523.994253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7913 -0.3066 2.9437 5.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1915 -150.0234 -149.3867 2.0215 20.8637 -14.6108

Report data Creative Commons License
This HTML file Creative Commons License