GENERAL INFO

Title: 000105454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 13 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: -2551.73134837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2325 -3.0778 1.5470 4.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0360 -183.8515 -195.2752 0.8907 -5.7417 -4.2461

JOB |

Energies

Energy Value Units
SCF Done: -2551.73135563 Eh
Zero-point correction 0.256136 Eh
Thermal correction to Energy 0.291521 Eh
Thermal correction to Enthalpy 0.292465 Eh
Thermal correction to Gibbs Free Energy 0.184302 Eh
Sum of electronic and zero-point Energies -2551.475220 Eh
Sum of electronic and thermal Energies -2551.439834 Eh
Sum of electronic and thermal Enthalpies -2551.438890 Eh
Sum of electronic and thermal Free Energies -2551.547054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3038 -3.3770 -0.0713 4.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6826 -182.7001 -196.4290 -3.9673 -5.0764 -1.5799

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