GENERAL INFO

Title: 000074322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 F 17 N 1 O 3 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: -2836.35321764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2861 -0.2248 -2.6895 6.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7108 -216.5514 -205.9808 -11.1673 -12.8479 2.8553

JOB |

Energies

Energy Value Units
SCF Done: -2836.35320506 Eh
Zero-point correction 0.235805 Eh
Thermal correction to Energy 0.273675 Eh
Thermal correction to Enthalpy 0.274619 Eh
Thermal correction to Gibbs Free Energy 0.160731 Eh
Sum of electronic and zero-point Energies -2836.117400 Eh
Sum of electronic and thermal Energies -2836.079530 Eh
Sum of electronic and thermal Enthalpies -2836.078586 Eh
Sum of electronic and thermal Free Energies -2836.192474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3874 -0.9622 2.2535 6.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1486 -218.1575 -207.6226 -2.5685 9.4431 0.3793

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