GENERAL INFO

Title: 000274866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O3
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: -853.822684232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9042 -6.2012 1.9710 10.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2812 -102.4431 -105.0080 -12.0179 2.6493 3.2384

JOB |

Energies

Energy Value Units
SCF Done: -853.822682791 Eh
Zero-point correction 0.237535 Eh
Thermal correction to Energy 0.253477 Eh
Thermal correction to Enthalpy 0.254422 Eh
Thermal correction to Gibbs Free Energy 0.192192 Eh
Sum of electronic and zero-point Energies -853.585148 Eh
Sum of electronic and thermal Energies -853.569205 Eh
Sum of electronic and thermal Enthalpies -853.568261 Eh
Sum of electronic and thermal Free Energies -853.630491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1819 -6.0418 -1.1678 10.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1861 -103.4204 -104.8933 13.7917 4.5262 -4.0078

Report data Creative Commons License
This HTML file Creative Commons License