GENERAL INFO

Title: 000180958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 F 3 N 4 O 2
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: -900.830233944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9406 1.6661 0.0111 3.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6297 -70.8519 -85.3293 14.7125 0.0360 0.0318

JOB |

Energies

Energy Value Units
SCF Done: -900.830241513 Eh
Zero-point correction 0.146667 Eh
Thermal correction to Energy 0.161065 Eh
Thermal correction to Enthalpy 0.162009 Eh
Thermal correction to Gibbs Free Energy 0.103396 Eh
Sum of electronic and zero-point Energies -900.683574 Eh
Sum of electronic and thermal Energies -900.669177 Eh
Sum of electronic and thermal Enthalpies -900.668233 Eh
Sum of electronic and thermal Free Energies -900.726846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9860 1.5836 -0.0112 3.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6258 -70.1332 -85.3292 -13.8631 0.0320 -0.0244

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