GENERAL INFO

Title: 000150622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 F 1 N 3 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: -911.652018640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8670 -2.5754 -1.2198 7.4348

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5736 -121.0518 -95.8806 1.5156 -1.4250 3.3364

JOB |

Energies

Energy Value Units
SCF Done: -911.651992176 Eh
Zero-point correction 0.172112 Eh
Thermal correction to Energy 0.187312 Eh
Thermal correction to Enthalpy 0.188257 Eh
Thermal correction to Gibbs Free Energy 0.128176 Eh
Sum of electronic and zero-point Energies -911.479881 Eh
Sum of electronic and thermal Energies -911.464680 Eh
Sum of electronic and thermal Enthalpies -911.463736 Eh
Sum of electronic and thermal Free Energies -911.523816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0083 -2.0451 1.4076 7.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0275 -121.2329 -95.5394 -3.8225 -1.4903 -1.6316

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