GENERAL INFO

Title: 000105451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 F 15 N 2 O 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2657.79962443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.9107 1.8201 -3.0809 34.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
64.9272 -183.1646 -192.0355 23.7136 -9.1147 5.9127

JOB |

Energies

Energy Value Units
SCF Done: -2657.79952695 Eh
Zero-point correction 0.307684 Eh
Thermal correction to Energy 0.344149 Eh
Thermal correction to Enthalpy 0.345093 Eh
Thermal correction to Gibbs Free Energy 0.235976 Eh
Sum of electronic and zero-point Energies -2657.491843 Eh
Sum of electronic and thermal Energies -2657.455378 Eh
Sum of electronic and thermal Enthalpies -2657.454434 Eh
Sum of electronic and thermal Free Energies -2657.563551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
33.5497 1.4988 -1.4873 33.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
56.9866 -178.1016 -195.9702 27.3621 -6.2165 -2.9633

Report data Creative Commons License
This HTML file Creative Commons License