GENERAL INFO

Title: 000023242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16212
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: -778.734750022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9365 -4.1903 -0.2863 6.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3377 -102.0441 -101.3958 18.5133 1.5437 -0.3821

JOB |

Energies

Energy Value Units
SCF Done: -778.734751060 Eh
Zero-point correction 0.230046 Eh
Thermal correction to Energy 0.247544 Eh
Thermal correction to Enthalpy 0.248489 Eh
Thermal correction to Gibbs Free Energy 0.179670 Eh
Sum of electronic and zero-point Energies -778.504706 Eh
Sum of electronic and thermal Energies -778.487207 Eh
Sum of electronic and thermal Enthalpies -778.486263 Eh
Sum of electronic and thermal Free Energies -778.555081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9700 -4.1600 0.0514 6.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8137 -102.5531 -101.3395 18.7686 0.4001 -0.1441

Report data Creative Commons License
This HTML file Creative Commons License