GENERAL INFO

Title: 000252207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154456
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: -525.765130159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9423 5.9270 0.0336 6.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7682 -76.3230 -63.9913 -9.3396 0.4493 1.5169

JOB |

Energies

Energy Value Units
SCF Done: -525.765135380 Eh
Zero-point correction 0.122835 Eh
Thermal correction to Energy 0.131823 Eh
Thermal correction to Enthalpy 0.132767 Eh
Thermal correction to Gibbs Free Energy 0.088717 Eh
Sum of electronic and zero-point Energies -525.642301 Eh
Sum of electronic and thermal Energies -525.633312 Eh
Sum of electronic and thermal Enthalpies -525.632368 Eh
Sum of electronic and thermal Free Energies -525.676418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0339 -5.9096 -0.1570 6.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7090 -76.9540 -64.0032 -8.3750 -1.2461 -1.2710

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