GENERAL INFO

Title: 000076844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48474
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: -450.633800583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0662 0.0650 0.0009 3.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1718 -56.8170 -62.1811 0.6922 -0.0047 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -450.633801553 Eh
Zero-point correction 0.120486 Eh
Thermal correction to Energy 0.128037 Eh
Thermal correction to Enthalpy 0.128981 Eh
Thermal correction to Gibbs Free Energy 0.088643 Eh
Sum of electronic and zero-point Energies -450.513316 Eh
Sum of electronic and thermal Energies -450.505765 Eh
Sum of electronic and thermal Enthalpies -450.504821 Eh
Sum of electronic and thermal Free Energies -450.545159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0663 -0.0581 0.0009 3.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4992 -56.8158 -62.1811 0.7953 0.0045 -0.0006

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