GENERAL INFO

Title: 000258566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O3
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: -721.279610097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2808 6.8173 0.0011 9.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1604 -89.8598 -86.1705 2.7846 -0.0045 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -721.279601230 Eh
Zero-point correction 0.187776 Eh
Thermal correction to Energy 0.200214 Eh
Thermal correction to Enthalpy 0.201159 Eh
Thermal correction to Gibbs Free Energy 0.148137 Eh
Sum of electronic and zero-point Energies -721.091825 Eh
Sum of electronic and thermal Energies -721.079387 Eh
Sum of electronic and thermal Enthalpies -721.078443 Eh
Sum of electronic and thermal Free Energies -721.131465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3648 6.7265 -0.0013 9.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0238 -89.4213 -86.1705 -2.9651 -0.0020 0.0046

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