GENERAL INFO

Title: 000063139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 2
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: -778.786358224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2835 -7.5300 -0.8893 7.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8756 -102.1314 -101.0748 7.3510 2.9414 -1.6308

JOB |

Energies

Energy Value Units
SCF Done: -778.786400916 Eh
Zero-point correction 0.237727 Eh
Thermal correction to Energy 0.251633 Eh
Thermal correction to Enthalpy 0.252577 Eh
Thermal correction to Gibbs Free Energy 0.195827 Eh
Sum of electronic and zero-point Energies -778.548674 Eh
Sum of electronic and thermal Energies -778.534768 Eh
Sum of electronic and thermal Enthalpies -778.533824 Eh
Sum of electronic and thermal Free Energies -778.590574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3568 -7.5592 -0.3937 7.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4765 -102.6113 -100.5991 -9.0056 1.5480 0.7661

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