GENERAL INFO

Title: 000069682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49758
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: -450.651980052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5240 -2.7323 -0.0694 3.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0256 -52.1041 -59.0271 4.3668 0.7433 0.0698

JOB |

Energies

Energy Value Units
SCF Done: -450.651981546 Eh
Zero-point correction 0.117047 Eh
Thermal correction to Energy 0.125387 Eh
Thermal correction to Enthalpy 0.126331 Eh
Thermal correction to Gibbs Free Energy 0.083741 Eh
Sum of electronic and zero-point Energies -450.534934 Eh
Sum of electronic and thermal Energies -450.526595 Eh
Sum of electronic and thermal Enthalpies -450.525650 Eh
Sum of electronic and thermal Free Energies -450.568240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5107 2.7395 0.0729 3.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1524 -52.1791 -58.9979 4.5939 -0.2885 -0.0001

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