GENERAL INFO

Title: 000252884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O
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: -525.773667722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6103 6.9380 -0.0002 6.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2399 -60.3187 -64.3629 6.7730 0.0007 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -525.773709154 Eh
Zero-point correction 0.122936 Eh
Thermal correction to Energy 0.131794 Eh
Thermal correction to Enthalpy 0.132739 Eh
Thermal correction to Gibbs Free Energy 0.089282 Eh
Sum of electronic and zero-point Energies -525.650773 Eh
Sum of electronic and thermal Energies -525.641915 Eh
Sum of electronic and thermal Enthalpies -525.640970 Eh
Sum of electronic and thermal Free Energies -525.684428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1665 6.8663 0.0002 6.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2417 -62.5805 -64.3635 -6.6255 0.0007 0.0006

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