GENERAL INFO

Title: 000074445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42142
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: -568.931606928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.7060 0.0004 7.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9834 -75.1486 -73.6297 0.0002 0.2699 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -568.931606920 Eh
Zero-point correction 0.151363 Eh
Thermal correction to Energy 0.160555 Eh
Thermal correction to Enthalpy 0.161499 Eh
Thermal correction to Gibbs Free Energy 0.117056 Eh
Sum of electronic and zero-point Energies -568.780244 Eh
Sum of electronic and thermal Energies -568.771052 Eh
Sum of electronic and thermal Enthalpies -568.770108 Eh
Sum of electronic and thermal Free Energies -568.814551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.7060 0.0004 7.7060

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9836 -75.2779 -73.6295 0.0000 -0.2832 0.0004

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