GENERAL INFO

Title: 000299522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O2
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: -569.975887779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6724 -3.6039 -1.6631 5.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4426 -70.1585 -71.6033 -11.4591 -4.7182 3.9937

JOB |

Energies

Energy Value Units
SCF Done: -569.975864902 Eh
Zero-point correction 0.168141 Eh
Thermal correction to Energy 0.180158 Eh
Thermal correction to Enthalpy 0.181102 Eh
Thermal correction to Gibbs Free Energy 0.130788 Eh
Sum of electronic and zero-point Energies -569.807724 Eh
Sum of electronic and thermal Energies -569.795707 Eh
Sum of electronic and thermal Enthalpies -569.794763 Eh
Sum of electronic and thermal Free Energies -569.845077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5252 3.8846 1.3137 5.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3255 -71.1393 -72.0571 11.6329 4.1214 3.7764

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