GENERAL INFO

Title: 000012790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 F 1 N 5
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: -565.860358341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9120 -8.2832 -0.0005 10.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4688 -57.5029 -63.5468 4.9904 -0.0044 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -565.860360339 Eh
Zero-point correction 0.100453 Eh
Thermal correction to Energy 0.108729 Eh
Thermal correction to Enthalpy 0.109673 Eh
Thermal correction to Gibbs Free Energy 0.067304 Eh
Sum of electronic and zero-point Energies -565.759907 Eh
Sum of electronic and thermal Energies -565.751632 Eh
Sum of electronic and thermal Enthalpies -565.750687 Eh
Sum of electronic and thermal Free Energies -565.793056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0965 8.1485 -0.0005 10.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0220 -58.9524 -63.5468 4.6974 0.0045 0.0041

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