GENERAL INFO

Title: 000243020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148038
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: -450.595019309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6293 -0.6673 0.0016 7.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7112 -55.0848 -59.0512 -1.2317 0.0021 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -450.595027713 Eh
Zero-point correction 0.117439 Eh
Thermal correction to Energy 0.125080 Eh
Thermal correction to Enthalpy 0.126025 Eh
Thermal correction to Gibbs Free Energy 0.085094 Eh
Sum of electronic and zero-point Energies -450.477589 Eh
Sum of electronic and thermal Energies -450.469947 Eh
Sum of electronic and thermal Enthalpies -450.469003 Eh
Sum of electronic and thermal Free Energies -450.509934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6192 0.7744 -0.0002 7.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2227 -55.0938 -59.0513 1.3236 -0.0013 -0.0002

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