GENERAL INFO

Title: 000261239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6FN3O3
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: -645.047456474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4490 -6.2454 -0.0875 6.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3984 -71.1835 -62.1259 14.8397 -6.9314 1.5588

JOB |

Energies

Energy Value Units
SCF Done: -645.047503393 Eh
Zero-point correction 0.116305 Eh
Thermal correction to Energy 0.127721 Eh
Thermal correction to Enthalpy 0.128666 Eh
Thermal correction to Gibbs Free Energy 0.077628 Eh
Sum of electronic and zero-point Energies -644.931199 Eh
Sum of electronic and thermal Energies -644.919782 Eh
Sum of electronic and thermal Enthalpies -644.918838 Eh
Sum of electronic and thermal Free Energies -644.969875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4488 6.1688 0.9797 6.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7374 -76.0180 -62.6845 -9.1680 3.0632 1.4228

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