GENERAL INFO

Title: 000170354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 F 3 N 5 O 7 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: -2075.72440046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2397 -0.9127 3.5063 3.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4043 -189.0199 -176.8793 9.8825 -43.0078 -5.1547

JOB |

Energies

Energy Value Units
SCF Done: -2075.72435422 Eh
Zero-point correction 0.296858 Eh
Thermal correction to Energy 0.328809 Eh
Thermal correction to Enthalpy 0.329753 Eh
Thermal correction to Gibbs Free Energy 0.229157 Eh
Sum of electronic and zero-point Energies -2075.427496 Eh
Sum of electronic and thermal Energies -2075.395545 Eh
Sum of electronic and thermal Enthalpies -2075.394601 Eh
Sum of electronic and thermal Free Energies -2075.495197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3487 2.1794 2.8452 3.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2150 -184.5563 -183.6880 -28.2631 -33.0471 6.4791

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