GENERAL INFO

Title: 000263803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6N4
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: -716.882200348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0783 -0.0333 -2.8561 5.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0129 -102.2948 -110.7219 0.1317 -8.0679 0.0549

JOB |

Energies

Energy Value Units
SCF Done: -716.882200900 Eh
Zero-point correction 0.151486 Eh
Thermal correction to Energy 0.166607 Eh
Thermal correction to Enthalpy 0.167551 Eh
Thermal correction to Gibbs Free Energy 0.108347 Eh
Sum of electronic and zero-point Energies -716.730715 Eh
Sum of electronic and thermal Energies -716.715594 Eh
Sum of electronic and thermal Enthalpies -716.714650 Eh
Sum of electronic and thermal Free Energies -716.773854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1099 -0.0001 -2.7992 5.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3895 -102.2927 -110.9741 -0.0013 -7.7395 -0.0052

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