GENERAL INFO

Title: 000079848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -570.051361502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7515 3.2501 0.4125 4.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6884 -70.7476 -72.5850 -0.2772 0.5069 -2.2771

JOB |

Energies

Energy Value Units
SCF Done: -570.051340855 Eh
Zero-point correction 0.172645 Eh
Thermal correction to Energy 0.184556 Eh
Thermal correction to Enthalpy 0.185500 Eh
Thermal correction to Gibbs Free Energy 0.134300 Eh
Sum of electronic and zero-point Energies -569.878696 Eh
Sum of electronic and thermal Energies -569.866785 Eh
Sum of electronic and thermal Enthalpies -569.865841 Eh
Sum of electronic and thermal Free Energies -569.917041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6224 3.3198 0.6366 4.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5089 -71.0504 -72.8540 0.2715 0.8833 -2.4378

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