GENERAL INFO

Title: 000109962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 F 9 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1923.94508604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2699 -0.3375 -2.9356 6.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4958 -151.4938 -147.3575 -3.2753 -0.4077 1.8296

JOB |

Energies

Energy Value Units
SCF Done: -1923.94508761 Eh
Zero-point correction 0.184543 Eh
Thermal correction to Energy 0.209351 Eh
Thermal correction to Enthalpy 0.210295 Eh
Thermal correction to Gibbs Free Energy 0.125331 Eh
Sum of electronic and zero-point Energies -1923.760545 Eh
Sum of electronic and thermal Energies -1923.735737 Eh
Sum of electronic and thermal Enthalpies -1923.734793 Eh
Sum of electronic and thermal Free Energies -1923.819756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2690 2.6387 -1.3298 6.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2615 -146.5919 -152.1429 -2.7653 -1.5259 -1.0615

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