GENERAL INFO

Title: 000261560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8FN3O2
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: -647.260321174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0582 5.1952 -1.1031 6.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1063 -65.5944 -70.5307 9.4902 -5.8291 0.0639

JOB |

Energies

Energy Value Units
SCF Done: -647.260319457 Eh
Zero-point correction 0.149681 Eh
Thermal correction to Energy 0.160837 Eh
Thermal correction to Enthalpy 0.161781 Eh
Thermal correction to Gibbs Free Energy 0.111519 Eh
Sum of electronic and zero-point Energies -647.110639 Eh
Sum of electronic and thermal Energies -647.099483 Eh
Sum of electronic and thermal Enthalpies -647.098539 Eh
Sum of electronic and thermal Free Energies -647.148801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9260 -5.3031 0.9365 6.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4959 -65.2422 -70.4117 -8.5693 4.9699 0.1946

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