GENERAL INFO

Title: 000122625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 1 N 5 O 4
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: -1061.44236195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6672 4.4137 -1.5090 5.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6117 -110.6234 -120.0052 4.9806 -9.9555 -8.6975

JOB |

Energies

Energy Value Units
SCF Done: -1061.44237615 Eh
Zero-point correction 0.232088 Eh
Thermal correction to Energy 0.251146 Eh
Thermal correction to Enthalpy 0.252090 Eh
Thermal correction to Gibbs Free Energy 0.183485 Eh
Sum of electronic and zero-point Energies -1061.210288 Eh
Sum of electronic and thermal Energies -1061.191230 Eh
Sum of electronic and thermal Enthalpies -1061.190286 Eh
Sum of electronic and thermal Free Energies -1061.258891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0896 4.6372 2.0377 5.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7644 -111.8317 -117.7893 -0.7609 -7.4586 9.7816

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