GENERAL INFO

Title: 000226572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O2
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: -778.772379967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8208 0.8150 0.0158 2.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7112 -93.9677 -104.1628 -5.4694 0.0794 0.6707

JOB |

Energies

Energy Value Units
SCF Done: -778.772374522 Eh
Zero-point correction 0.233921 Eh
Thermal correction to Energy 0.249486 Eh
Thermal correction to Enthalpy 0.250430 Eh
Thermal correction to Gibbs Free Energy 0.190556 Eh
Sum of electronic and zero-point Energies -778.538454 Eh
Sum of electronic and thermal Energies -778.522888 Eh
Sum of electronic and thermal Enthalpies -778.521944 Eh
Sum of electronic and thermal Free Energies -778.581818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8024 -0.8754 0.0465 2.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4756 -94.2105 -104.1986 4.8388 -0.1928 -0.1422

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