GENERAL INFO

Title: 000072926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 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: -528.458772383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4811 -1.3379 -0.0002 1.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9824 -72.2322 -62.2483 -5.7582 -0.0005 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -528.458776594 Eh
Zero-point correction 0.101367 Eh
Thermal correction to Energy 0.109212 Eh
Thermal correction to Enthalpy 0.110156 Eh
Thermal correction to Gibbs Free Energy 0.068430 Eh
Sum of electronic and zero-point Energies -528.357410 Eh
Sum of electronic and thermal Energies -528.349565 Eh
Sum of electronic and thermal Enthalpies -528.348620 Eh
Sum of electronic and thermal Free Energies -528.390347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5167 1.3246 -0.0002 1.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6285 -72.5505 -62.2483 -5.5409 0.0005 0.0006

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