GENERAL INFO

Title: 000283412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5F7N4
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: -1300.50148746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1829 -3.1408 0.6554 6.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7087 -129.7097 -116.1900 5.5217 -2.6438 4.6202

JOB |

Energies

Energy Value Units
SCF Done: -1300.50152151 Eh
Zero-point correction 0.148309 Eh
Thermal correction to Energy 0.166355 Eh
Thermal correction to Enthalpy 0.167299 Eh
Thermal correction to Gibbs Free Energy 0.100235 Eh
Sum of electronic and zero-point Energies -1300.353212 Eh
Sum of electronic and thermal Energies -1300.335166 Eh
Sum of electronic and thermal Enthalpies -1300.334222 Eh
Sum of electronic and thermal Free Energies -1300.401286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1578 -3.0729 1.0555 6.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4738 -129.3890 -116.8010 5.8109 -3.4720 5.5615

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