GENERAL INFO

Title: 000244304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149334
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: -570.051530208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3567 4.5317 2.2018 7.3538

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4836 -84.7912 -66.3503 7.5891 -3.6643 -0.8906

JOB |

Energies

Energy Value Units
SCF Done: -570.051525155 Eh
Zero-point correction 0.170129 Eh
Thermal correction to Energy 0.182427 Eh
Thermal correction to Enthalpy 0.183371 Eh
Thermal correction to Gibbs Free Energy 0.130665 Eh
Sum of electronic and zero-point Energies -569.881397 Eh
Sum of electronic and thermal Energies -569.869098 Eh
Sum of electronic and thermal Enthalpies -569.868154 Eh
Sum of electronic and thermal Free Energies -569.920860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5297 -4.3930 -2.0497 7.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3713 -85.8081 -66.5071 -6.3839 4.6914 0.2191

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