GENERAL INFO

Title: 000289668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O2
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: -870.816053296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9110 6.6024 0.0349 8.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4078 -97.9878 -113.4106 4.4267 1.0935 1.3971

JOB |

Energies

Energy Value Units
SCF Done: -870.816039957 Eh
Zero-point correction 0.232628 Eh
Thermal correction to Energy 0.249135 Eh
Thermal correction to Enthalpy 0.250079 Eh
Thermal correction to Gibbs Free Energy 0.186126 Eh
Sum of electronic and zero-point Energies -870.583412 Eh
Sum of electronic and thermal Energies -870.566905 Eh
Sum of electronic and thermal Enthalpies -870.565961 Eh
Sum of electronic and thermal Free Energies -870.629914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0116 6.5239 0.1898 8.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7380 -98.4133 -113.5032 -5.7467 1.4026 -1.0796

Report data Creative Commons License
This HTML file Creative Commons License