GENERAL INFO

Title: 000180050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 F 3 N 3 O 5 S 2
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: -2136.58723924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4440 8.7173 -0.9126 9.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2056 -165.6843 -152.2986 -0.6289 8.9392 -9.4285

JOB |

Energies

Energy Value Units
SCF Done: -2136.58724214 Eh
Zero-point correction 0.245898 Eh
Thermal correction to Energy 0.272143 Eh
Thermal correction to Enthalpy 0.273087 Eh
Thermal correction to Gibbs Free Energy 0.190484 Eh
Sum of electronic and zero-point Energies -2136.341344 Eh
Sum of electronic and thermal Energies -2136.315099 Eh
Sum of electronic and thermal Enthalpies -2136.314155 Eh
Sum of electronic and thermal Free Energies -2136.396758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1101 7.1109 5.3952 9.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5779 -149.1939 -168.7307 -7.0963 7.5441 -6.4039

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