GENERAL INFO

Title: 000155049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 F 15 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: -2752.41430002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7401 -1.5035 -3.3801 8.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7397 -206.3229 -208.6330 6.6505 14.4785 -6.6026

JOB |

Energies

Energy Value Units
SCF Done: -2752.41415542 Eh
Zero-point correction 0.284208 Eh
Thermal correction to Energy 0.322780 Eh
Thermal correction to Enthalpy 0.323724 Eh
Thermal correction to Gibbs Free Energy 0.208671 Eh
Sum of electronic and zero-point Energies -2752.129948 Eh
Sum of electronic and thermal Energies -2752.091376 Eh
Sum of electronic and thermal Enthalpies -2752.090432 Eh
Sum of electronic and thermal Free Energies -2752.205485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6337 0.0935 -3.9133 8.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1673 -201.5590 -212.8238 0.2751 17.8328 -2.8826

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