GENERAL INFO

Title: 000013356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -449.390176030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8323 -2.5646 -0.5203 3.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3230 -62.6545 -57.6571 5.0986 0.7038 -2.2788

JOB |

Energies

Energy Value Units
SCF Done: -449.390170297 Eh
Zero-point correction 0.092123 Eh
Thermal correction to Energy 0.102112 Eh
Thermal correction to Enthalpy 0.103056 Eh
Thermal correction to Gibbs Free Energy 0.055906 Eh
Sum of electronic and zero-point Energies -449.298048 Eh
Sum of electronic and thermal Energies -449.288059 Eh
Sum of electronic and thermal Enthalpies -449.287114 Eh
Sum of electronic and thermal Free Energies -449.334265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4132 -1.7947 0.0082 3.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3205 -62.6389 -56.8534 0.6081 0.0101 -0.0095

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