GENERAL INFO

Title: 000174264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 F 13 N 1 O 5 S 2
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: -2947.63582319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9692 0.4399 1.2684 2.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4684 -214.6624 -193.1752 14.7341 1.6605 3.7053

JOB |

Energies

Energy Value Units
SCF Done: -2947.63569324 Eh
Zero-point correction 0.230711 Eh
Thermal correction to Energy 0.265523 Eh
Thermal correction to Enthalpy 0.266467 Eh
Thermal correction to Gibbs Free Energy 0.159952 Eh
Sum of electronic and zero-point Energies -2947.404982 Eh
Sum of electronic and thermal Energies -2947.370170 Eh
Sum of electronic and thermal Enthalpies -2947.369226 Eh
Sum of electronic and thermal Free Energies -2947.475741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9309 0.3690 1.3474 2.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8731 -214.2521 -192.7039 14.5714 2.0697 1.9524

Report data Creative Commons License
This HTML file Creative Commons License