GENERAL INFO

Title: 000134351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 F 5 N 3 O 6 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: -2206.23678164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9581 0.3545 0.8732 6.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1654 -198.6593 -204.0646 17.8104 5.0228 16.4127

JOB |

Energies

Energy Value Units
SCF Done: -2206.23670937 Eh
Zero-point correction 0.332100 Eh
Thermal correction to Energy 0.365771 Eh
Thermal correction to Enthalpy 0.366715 Eh
Thermal correction to Gibbs Free Energy 0.258638 Eh
Sum of electronic and zero-point Energies -2205.904609 Eh
Sum of electronic and thermal Energies -2205.870939 Eh
Sum of electronic and thermal Enthalpies -2205.869994 Eh
Sum of electronic and thermal Free Energies -2205.978071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9714 0.3030 -0.7964 6.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6877 -193.9886 -209.9922 -17.6726 2.4626 -14.0282

Report data Creative Commons License
This HTML file Creative Commons License