GENERAL INFO

Title: 000140372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -450.637023306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4502 4.3551 -0.0005 6.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3623 -65.5492 -58.7335 5.6021 -0.0011 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -450.637016186 Eh
Zero-point correction 0.119262 Eh
Thermal correction to Energy 0.126902 Eh
Thermal correction to Enthalpy 0.127846 Eh
Thermal correction to Gibbs Free Energy 0.086760 Eh
Sum of electronic and zero-point Energies -450.517754 Eh
Sum of electronic and thermal Energies -450.510114 Eh
Sum of electronic and thermal Enthalpies -450.509170 Eh
Sum of electronic and thermal Free Energies -450.550257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7760 -3.9131 0.0005 6.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5054 -66.7307 -58.7332 -3.6545 0.0008 -0.0006

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