GENERAL INFO

Title: 000008975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8384
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: -1061.48295533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3955 -1.1046 2.5523 5.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8603 -119.0799 -124.9957 31.0835 -2.4389 -3.7237

JOB |

Energies

Energy Value Units
SCF Done: -1061.48294242 Eh
Zero-point correction 0.234843 Eh
Thermal correction to Energy 0.252871 Eh
Thermal correction to Enthalpy 0.253816 Eh
Thermal correction to Gibbs Free Energy 0.187268 Eh
Sum of electronic and zero-point Energies -1061.248100 Eh
Sum of electronic and thermal Energies -1061.230071 Eh
Sum of electronic and thermal Enthalpies -1061.229127 Eh
Sum of electronic and thermal Free Energies -1061.295674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4735 -1.4952 2.1930 5.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8369 -120.4951 -125.3709 30.3019 -1.2923 -4.7819

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