GENERAL INFO

Title: 000162786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 F 17 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: -2949.57503716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1554 1.0453 3.4446 5.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8429 -211.2652 -217.6997 7.3873 16.4446 7.4241

JOB |

Energies

Energy Value Units
SCF Done: -2949.57505062 Eh
Zero-point correction 0.245105 Eh
Thermal correction to Energy 0.283746 Eh
Thermal correction to Enthalpy 0.284690 Eh
Thermal correction to Gibbs Free Energy 0.170106 Eh
Sum of electronic and zero-point Energies -2949.329946 Eh
Sum of electronic and thermal Energies -2949.291305 Eh
Sum of electronic and thermal Enthalpies -2949.290361 Eh
Sum of electronic and thermal Free Energies -2949.404945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3583 1.0450 3.1848 5.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3406 -211.1998 -220.1410 7.1213 15.0467 5.0677

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