GENERAL INFO

Title: 000073944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -794.965561424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7843 -6.3038 -0.0067 7.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7135 -75.7489 -77.5266 10.3520 0.0382 0.0345

JOB |

Energies

Energy Value Units
SCF Done: -794.965556470 Eh
Zero-point correction 0.109669 Eh
Thermal correction to Energy 0.121415 Eh
Thermal correction to Enthalpy 0.122359 Eh
Thermal correction to Gibbs Free Energy 0.069908 Eh
Sum of electronic and zero-point Energies -794.855887 Eh
Sum of electronic and thermal Energies -794.844141 Eh
Sum of electronic and thermal Enthalpies -794.843197 Eh
Sum of electronic and thermal Free Energies -794.895649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8510 6.2633 0.0071 7.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5644 -76.0022 -77.5265 -10.5455 -0.0429 0.0303

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