GENERAL INFO

Title: 000149877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -816.723189677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3111 -4.5031 2.2483 9.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4913 -101.5028 -98.8068 12.9407 5.4476 1.8011

JOB |

Energies

Energy Value Units
SCF Done: -816.723198359 Eh
Zero-point correction 0.238172 Eh
Thermal correction to Energy 0.254566 Eh
Thermal correction to Enthalpy 0.255510 Eh
Thermal correction to Gibbs Free Energy 0.192088 Eh
Sum of electronic and zero-point Energies -816.485027 Eh
Sum of electronic and thermal Energies -816.468632 Eh
Sum of electronic and thermal Enthalpies -816.467688 Eh
Sum of electronic and thermal Free Energies -816.531111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3475 4.9194 0.7206 9.7160

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9499 -102.0424 -98.9841 -8.2302 -12.8862 -0.4750

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