GENERAL INFO

Title: 000113347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87643
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: -568.881078493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4252 -0.8398 -0.0008 0.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8186 -60.9154 -70.1656 -10.9373 0.0037 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -568.881059309 Eh
Zero-point correction 0.148036 Eh
Thermal correction to Energy 0.159682 Eh
Thermal correction to Enthalpy 0.160626 Eh
Thermal correction to Gibbs Free Energy 0.110706 Eh
Sum of electronic and zero-point Energies -568.733023 Eh
Sum of electronic and thermal Energies -568.721377 Eh
Sum of electronic and thermal Enthalpies -568.720433 Eh
Sum of electronic and thermal Free Energies -568.770354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3111 -0.8884 -0.0008 0.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4059 -64.3235 -70.1651 -14.5225 0.0033 0.0026

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