GENERAL INFO

Title: 000250905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9FN4O
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: -665.397473471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6881 1.0068 0.6020 4.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8236 -74.1133 -75.8907 8.6700 6.0010 0.7097

JOB |

Energies

Energy Value Units
SCF Done: -665.397493531 Eh
Zero-point correction 0.163854 Eh
Thermal correction to Energy 0.176630 Eh
Thermal correction to Enthalpy 0.177574 Eh
Thermal correction to Gibbs Free Energy 0.122630 Eh
Sum of electronic and zero-point Energies -665.233640 Eh
Sum of electronic and thermal Energies -665.220864 Eh
Sum of electronic and thermal Enthalpies -665.219919 Eh
Sum of electronic and thermal Free Energies -665.274863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6051 1.4644 -0.0553 4.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0091 -75.3091 -76.0555 -10.2339 -0.1352 0.0306

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