GENERAL INFO

Title: 000105449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 13 N 1 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: -2512.47400286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8896 3.1259 0.7044 5.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5668 -178.9324 -189.1394 0.8044 3.4741 4.1761

JOB |

Energies

Energy Value Units
SCF Done: -2512.47395642 Eh
Zero-point correction 0.228508 Eh
Thermal correction to Energy 0.262417 Eh
Thermal correction to Enthalpy 0.263362 Eh
Thermal correction to Gibbs Free Energy 0.159109 Eh
Sum of electronic and zero-point Energies -2512.245448 Eh
Sum of electronic and thermal Energies -2512.211539 Eh
Sum of electronic and thermal Enthalpies -2512.210595 Eh
Sum of electronic and thermal Free Energies -2512.314847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9434 -2.8166 -1.3841 5.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3944 -178.9736 -189.3363 3.0384 -2.2695 3.9427

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