GENERAL INFO

Title: 000221096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130752
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: -525.778271626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6646 -0.1920 0.0000 1.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6262 -65.9747 -64.1862 5.6290 0.0006 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -525.778296005 Eh
Zero-point correction 0.124122 Eh
Thermal correction to Energy 0.132755 Eh
Thermal correction to Enthalpy 0.133699 Eh
Thermal correction to Gibbs Free Energy 0.090216 Eh
Sum of electronic and zero-point Energies -525.654174 Eh
Sum of electronic and thermal Energies -525.645541 Eh
Sum of electronic and thermal Enthalpies -525.644597 Eh
Sum of electronic and thermal Free Energies -525.688080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6709 -0.1245 0.0000 1.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5011 -66.4116 -64.1866 -5.0770 0.0004 0.0036

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