GENERAL INFO

Title: 000044486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28705
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: -568.820583705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6729 0.5538 0.2940 1.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8765 -78.4310 -67.8320 6.8293 -0.8265 3.5916

JOB |

Energies

Energy Value Units
SCF Done: -568.820598465 Eh
Zero-point correction 0.148164 Eh
Thermal correction to Energy 0.159079 Eh
Thermal correction to Enthalpy 0.160023 Eh
Thermal correction to Gibbs Free Energy 0.110642 Eh
Sum of electronic and zero-point Energies -568.672434 Eh
Sum of electronic and thermal Energies -568.661519 Eh
Sum of electronic and thermal Enthalpies -568.660575 Eh
Sum of electronic and thermal Free Energies -568.709957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6257 0.0497 0.7387 1.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6784 -75.7290 -70.2293 6.3500 3.5548 -5.5051

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