GENERAL INFO

Title: 000243487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4
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: -450.599940209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8784 -0.8829 0.0003 6.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7323 -52.7516 -59.0219 2.0079 0.0004 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -450.599942508 Eh
Zero-point correction 0.117491 Eh
Thermal correction to Energy 0.125080 Eh
Thermal correction to Enthalpy 0.126024 Eh
Thermal correction to Gibbs Free Energy 0.085311 Eh
Sum of electronic and zero-point Energies -450.482452 Eh
Sum of electronic and thermal Energies -450.474862 Eh
Sum of electronic and thermal Enthalpies -450.473918 Eh
Sum of electronic and thermal Free Energies -450.514632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8005 1.3577 0.0003 6.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4868 -52.9432 -59.0217 2.5665 0.0001 -0.0005

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