GENERAL INFO

Title: 000010666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -568.853588878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4268 6.3252 1.3577 6.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8435 -80.4181 -70.9652 -1.0389 1.2622 -3.8056

JOB |

Energies

Energy Value Units
SCF Done: -568.853626678 Eh
Zero-point correction 0.148453 Eh
Thermal correction to Energy 0.160079 Eh
Thermal correction to Enthalpy 0.161023 Eh
Thermal correction to Gibbs Free Energy 0.110378 Eh
Sum of electronic and zero-point Energies -568.705174 Eh
Sum of electronic and thermal Energies -568.693547 Eh
Sum of electronic and thermal Enthalpies -568.692603 Eh
Sum of electronic and thermal Free Energies -568.743249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8874 -6.6463 0.0196 6.9091

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9635 -83.6980 -70.0741 -0.7246 -0.0340 -0.0091

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