GENERAL INFO

Title: 000080533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 4 O 2
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: -599.634407955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7858 -2.2285 0.0002 5.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7094 -56.9582 -68.2417 7.8379 -0.0016 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -599.634419912 Eh
Zero-point correction 0.105203 Eh
Thermal correction to Energy 0.113837 Eh
Thermal correction to Enthalpy 0.114782 Eh
Thermal correction to Gibbs Free Energy 0.070519 Eh
Sum of electronic and zero-point Energies -599.529217 Eh
Sum of electronic and thermal Energies -599.520582 Eh
Sum of electronic and thermal Enthalpies -599.519638 Eh
Sum of electronic and thermal Free Energies -599.563901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5602 2.6594 -0.0002 5.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6609 -58.4743 -68.2415 -9.4846 0.0017 -0.0017

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