GENERAL INFO

Title: 000160742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 F 1 N 3 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: -799.345544630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4202 1.7406 0.0014 3.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1528 -96.1641 -81.4219 4.1751 -0.0116 0.0214

JOB |

Energies

Energy Value Units
SCF Done: -799.345544823 Eh
Zero-point correction 0.169175 Eh
Thermal correction to Energy 0.181957 Eh
Thermal correction to Enthalpy 0.182901 Eh
Thermal correction to Gibbs Free Energy 0.128829 Eh
Sum of electronic and zero-point Energies -799.176369 Eh
Sum of electronic and thermal Energies -799.163588 Eh
Sum of electronic and thermal Enthalpies -799.162644 Eh
Sum of electronic and thermal Free Energies -799.216716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4220 1.7371 -0.0005 3.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9152 -96.3491 -81.4220 4.0888 -0.0183 0.0391

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