GENERAL INFO

Title: 000265872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18F3NO6S2
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: -2105.95060379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5455 -1.4048 -1.6618 5.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2792 -161.0560 -161.2946 -4.6907 15.6101 -0.4006

JOB |

Energies

Energy Value Units
SCF Done: -2105.95054199 Eh
Zero-point correction 0.307089 Eh
Thermal correction to Energy 0.334214 Eh
Thermal correction to Enthalpy 0.335158 Eh
Thermal correction to Gibbs Free Energy 0.248149 Eh
Sum of electronic and zero-point Energies -2105.643453 Eh
Sum of electronic and thermal Energies -2105.616328 Eh
Sum of electronic and thermal Enthalpies -2105.615384 Eh
Sum of electronic and thermal Free Energies -2105.702393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4522 -1.9140 -1.3843 5.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8068 -177.6772 -158.4175 -17.9686 -9.0893 -3.3973

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