GENERAL INFO

Title: 000260448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5F6N3O2
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: -1106.13319853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8349 2.9321 -3.1093 4.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9588 -95.5163 -91.2028 3.8338 0.6569 -4.9154

JOB |

Energies

Energy Value Units
SCF Done: -1106.13320649 Eh
Zero-point correction 0.121354 Eh
Thermal correction to Energy 0.137285 Eh
Thermal correction to Enthalpy 0.138229 Eh
Thermal correction to Gibbs Free Energy 0.074585 Eh
Sum of electronic and zero-point Energies -1106.011852 Eh
Sum of electronic and thermal Energies -1105.995922 Eh
Sum of electronic and thermal Enthalpies -1105.994978 Eh
Sum of electronic and thermal Free Energies -1106.058622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8926 2.5454 3.4185 4.3545

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5969 -96.8571 -90.1139 -3.6380 0.2541 4.5451

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