GENERAL INFO

Title: 000258040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161289
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: -570.016077090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9913 5.6891 -0.0463 6.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3565 -73.0174 -72.7011 10.7718 -0.1236 -0.3973

JOB |

Energies

Energy Value Units
SCF Done: -570.016074445 Eh
Zero-point correction 0.171705 Eh
Thermal correction to Energy 0.183145 Eh
Thermal correction to Enthalpy 0.184089 Eh
Thermal correction to Gibbs Free Energy 0.134211 Eh
Sum of electronic and zero-point Energies -569.844369 Eh
Sum of electronic and thermal Energies -569.832930 Eh
Sum of electronic and thermal Enthalpies -569.831986 Eh
Sum of electronic and thermal Free Energies -569.881863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1866 -5.9099 0.0025 6.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5031 -75.6451 -72.7084 -8.8012 0.0106 -0.0007

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