GENERAL INFO

Title: 000090656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 F 17 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: -2799.24837544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1808 1.9477 2.5727 6.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2538 -203.1604 -208.1186 13.8169 8.6251 2.9687

JOB |

Energies

Energy Value Units
SCF Done: -2799.24837411 Eh
Zero-point correction 0.236018 Eh
Thermal correction to Energy 0.272729 Eh
Thermal correction to Enthalpy 0.273673 Eh
Thermal correction to Gibbs Free Energy 0.164167 Eh
Sum of electronic and zero-point Energies -2799.012356 Eh
Sum of electronic and thermal Energies -2798.975645 Eh
Sum of electronic and thermal Enthalpies -2798.974701 Eh
Sum of electronic and thermal Free Energies -2799.084207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4547 1.1262 -2.4966 6.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0651 -206.4067 -208.1798 -8.0929 8.8449 -1.6187

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