GENERAL INFO

Title: 000076381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48824
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: -568.934649680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0710 0.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0125 -60.8664 -73.6204 -29.8190 -0.0056 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -568.934629346 Eh
Zero-point correction 0.151521 Eh
Thermal correction to Energy 0.160662 Eh
Thermal correction to Enthalpy 0.161606 Eh
Thermal correction to Gibbs Free Energy 0.117106 Eh
Sum of electronic and zero-point Energies -568.783108 Eh
Sum of electronic and thermal Energies -568.773967 Eh
Sum of electronic and thermal Enthalpies -568.773023 Eh
Sum of electronic and thermal Free Energies -568.817524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0710 0.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2351 -62.6439 -73.6201 30.0381 -0.0056 0.0009

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