GENERAL INFO

Title: 000260649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5FN2O2
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: -476.607271623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8548 1.9984 1.0287 3.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7577 -46.6317 -46.2622 -2.4267 -15.9562 0.3138

JOB |

Energies

Energy Value Units
SCF Done: -476.607301462 Eh
Zero-point correction 0.092211 Eh
Thermal correction to Energy 0.100451 Eh
Thermal correction to Enthalpy 0.101395 Eh
Thermal correction to Gibbs Free Energy 0.058269 Eh
Sum of electronic and zero-point Energies -476.515090 Eh
Sum of electronic and thermal Energies -476.506850 Eh
Sum of electronic and thermal Enthalpies -476.505906 Eh
Sum of electronic and thermal Free Energies -476.549033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0600 -0.8767 -1.7518 3.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3810 -42.7828 -49.7666 -15.1609 -4.1494 -1.5927

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