GENERAL INFO

Title: 000095681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 F 3 N 4 O 1
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: -862.531194582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3794 2.3890 -0.0268 2.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0200 -72.2237 -84.9433 -14.1828 -0.0066 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -862.531195850 Eh
Zero-point correction 0.127490 Eh
Thermal correction to Energy 0.139667 Eh
Thermal correction to Enthalpy 0.140612 Eh
Thermal correction to Gibbs Free Energy 0.086747 Eh
Sum of electronic and zero-point Energies -862.403706 Eh
Sum of electronic and thermal Energies -862.391529 Eh
Sum of electronic and thermal Enthalpies -862.390584 Eh
Sum of electronic and thermal Free Energies -862.444449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3895 -2.3831 -0.0262 2.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7684 -72.2761 -84.9433 -14.5950 0.0083 -0.0047

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