GENERAL INFO

Title: 000125721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 1 N 4 O 5
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: -1041.96895664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9768 -4.3106 -4.1328 10.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5464 -117.3162 -109.9359 18.8975 9.2871 1.1459

JOB |

Energies

Energy Value Units
SCF Done: -1041.96896805 Eh
Zero-point correction 0.191170 Eh
Thermal correction to Energy 0.209028 Eh
Thermal correction to Enthalpy 0.209972 Eh
Thermal correction to Gibbs Free Energy 0.142778 Eh
Sum of electronic and zero-point Energies -1041.777798 Eh
Sum of electronic and thermal Energies -1041.759940 Eh
Sum of electronic and thermal Enthalpies -1041.758996 Eh
Sum of electronic and thermal Free Energies -1041.826190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2674 -3.7868 -4.0017 10.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4632 -118.9482 -110.6957 17.8245 10.0157 -0.4197

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