GENERAL INFO

Title: 000295925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186648
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: -570.066130793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9542 -0.2930 0.3806 2.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4640 -78.0275 -71.6480 -11.3821 4.9734 0.1303

JOB |

Energies

Energy Value Units
SCF Done: -570.066127671 Eh
Zero-point correction 0.171239 Eh
Thermal correction to Energy 0.182143 Eh
Thermal correction to Enthalpy 0.183087 Eh
Thermal correction to Gibbs Free Energy 0.134008 Eh
Sum of electronic and zero-point Energies -569.894889 Eh
Sum of electronic and thermal Energies -569.883985 Eh
Sum of electronic and thermal Enthalpies -569.883041 Eh
Sum of electronic and thermal Free Energies -569.932119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0017 -0.2070 -0.0087 2.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7245 -79.6994 -72.1868 9.9918 -0.0269 0.0286

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