GENERAL INFO

Title: 000264013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167259
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: -645.131904739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0047 4.8253 0.5095 6.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4571 -66.2326 -75.3812 9.9500 4.0339 2.0878

JOB |

Energies

Energy Value Units
SCF Done: -645.131928800 Eh
Zero-point correction 0.175451 Eh
Thermal correction to Energy 0.188002 Eh
Thermal correction to Enthalpy 0.188946 Eh
Thermal correction to Gibbs Free Energy 0.135768 Eh
Sum of electronic and zero-point Energies -644.956477 Eh
Sum of electronic and thermal Energies -644.943927 Eh
Sum of electronic and thermal Enthalpies -644.942983 Eh
Sum of electronic and thermal Free Energies -644.996161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7307 5.0578 -0.7938 6.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1638 -66.5271 -75.6102 11.9275 0.9892 1.4700

Report data Creative Commons License
This HTML file Creative Commons License