GENERAL INFO

Title: 000244543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O3
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: -720.031434782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2658 4.8978 -0.0006 4.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4393 -90.6898 -87.3132 -22.0308 0.0115 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -720.031454550 Eh
Zero-point correction 0.164998 Eh
Thermal correction to Energy 0.176459 Eh
Thermal correction to Enthalpy 0.177403 Eh
Thermal correction to Gibbs Free Energy 0.127166 Eh
Sum of electronic and zero-point Energies -719.866456 Eh
Sum of electronic and thermal Energies -719.854996 Eh
Sum of electronic and thermal Enthalpies -719.854052 Eh
Sum of electronic and thermal Free Energies -719.904289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4366 -4.8856 0.0006 4.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0300 -91.9035 -87.3137 20.7618 -0.0115 -0.0019

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