GENERAL INFO

Title: 000274306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O3
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: -645.267364071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6968 -0.9530 0.3215 4.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4041 -86.6941 -74.2978 2.3343 -0.4235 0.3009

JOB |

Energies

Energy Value Units
SCF Done: -645.267344796 Eh
Zero-point correction 0.178179 Eh
Thermal correction to Energy 0.190173 Eh
Thermal correction to Enthalpy 0.191118 Eh
Thermal correction to Gibbs Free Energy 0.139516 Eh
Sum of electronic and zero-point Energies -645.089166 Eh
Sum of electronic and thermal Energies -645.077171 Eh
Sum of electronic and thermal Enthalpies -645.076227 Eh
Sum of electronic and thermal Free Energies -645.127828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7088 -0.9280 -0.2013 4.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7365 -86.7072 -74.3127 -2.2519 -0.1221 0.0714

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