GENERAL INFO

Title: 000184053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 F 1 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: -1892.54128779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3390 0.5379 0.0270 0.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5884 -131.2446 -158.2512 2.5195 4.3167 -6.0192

JOB |

Energies

Energy Value Units
SCF Done: -1892.54133549 Eh
Zero-point correction 0.261563 Eh
Thermal correction to Energy 0.283721 Eh
Thermal correction to Enthalpy 0.284665 Eh
Thermal correction to Gibbs Free Energy 0.205756 Eh
Sum of electronic and zero-point Energies -1892.279772 Eh
Sum of electronic and thermal Energies -1892.257615 Eh
Sum of electronic and thermal Enthalpies -1892.256671 Eh
Sum of electronic and thermal Free Energies -1892.335580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3642 0.5122 0.0991 0.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6931 -124.4842 -158.5313 -3.5590 2.2882 -7.2835

Report data Creative Commons License
This HTML file Creative Commons License