GENERAL INFO

Title: 000035292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 F 2 N 4
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: -612.124531620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2753 -0.9431 -0.0104 6.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3886 -70.8919 -60.9717 -2.1209 0.0017 0.0076

JOB |

Energies

Energy Value Units
SCF Done: -612.124529573 Eh
Zero-point correction 0.119212 Eh
Thermal correction to Energy 0.129112 Eh
Thermal correction to Enthalpy 0.130056 Eh
Thermal correction to Gibbs Free Energy 0.083080 Eh
Sum of electronic and zero-point Energies -612.005318 Eh
Sum of electronic and thermal Energies -611.995418 Eh
Sum of electronic and thermal Enthalpies -611.994473 Eh
Sum of electronic and thermal Free Energies -612.041450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2791 -0.9174 -0.0124 6.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5734 -70.9044 -60.9716 -2.0020 0.0010 0.0108

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