GENERAL INFO

Title: 000164129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 F 1 N 5 O 3
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: -985.109031250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8758 -2.7363 -6.2239 7.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2496 -107.4967 -106.6358 -18.3295 -15.1600 5.9810

JOB |

Energies

Energy Value Units
SCF Done: -985.109008539 Eh
Zero-point correction 0.206928 Eh
Thermal correction to Energy 0.223831 Eh
Thermal correction to Enthalpy 0.224776 Eh
Thermal correction to Gibbs Free Energy 0.161198 Eh
Sum of electronic and zero-point Energies -984.902081 Eh
Sum of electronic and thermal Energies -984.885177 Eh
Sum of electronic and thermal Enthalpies -984.884233 Eh
Sum of electronic and thermal Free Energies -984.947811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9811 2.0894 6.4377 7.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2926 -109.8599 -105.7013 15.9681 16.2395 5.0120

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