GENERAL INFO

Title: 000289340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O3
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: -700.544755667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5614 -1.8213 -0.1415 7.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3791 -89.9247 -82.3802 -7.5701 -0.0635 -0.3764

JOB |

Energies

Energy Value Units
SCF Done: -700.544759911 Eh
Zero-point correction 0.192866 Eh
Thermal correction to Energy 0.206099 Eh
Thermal correction to Enthalpy 0.207043 Eh
Thermal correction to Gibbs Free Energy 0.152057 Eh
Sum of electronic and zero-point Energies -700.351894 Eh
Sum of electronic and thermal Energies -700.338661 Eh
Sum of electronic and thermal Enthalpies -700.337717 Eh
Sum of electronic and thermal Free Energies -700.392703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5488 1.8785 0.0273 7.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4774 -89.9265 -82.3567 -7.2721 -0.0596 0.0881

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