GENERAL INFO

Title: 000218112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129690
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: -853.896650219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4727 -2.3880 3.5097 5.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6665 -114.1643 -101.5472 6.7727 5.0914 -0.6868

JOB |

Energies

Energy Value Units
SCF Done: -853.896663051 Eh
Zero-point correction 0.237153 Eh
Thermal correction to Energy 0.253234 Eh
Thermal correction to Enthalpy 0.254178 Eh
Thermal correction to Gibbs Free Energy 0.190792 Eh
Sum of electronic and zero-point Energies -853.659510 Eh
Sum of electronic and thermal Energies -853.643429 Eh
Sum of electronic and thermal Enthalpies -853.642485 Eh
Sum of electronic and thermal Free Energies -853.705871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6582 3.1031 2.6568 5.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0238 -113.6056 -100.7006 5.8866 -6.1734 2.5165

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