GENERAL INFO

Title: 000245620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152311
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: -870.905600419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0607 -2.7740 -2.1810 3.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1230 -117.7942 -108.6607 -6.7994 12.7845 14.2447

JOB |

Energies

Energy Value Units
SCF Done: -870.905585312 Eh
Zero-point correction 0.232069 Eh
Thermal correction to Energy 0.249283 Eh
Thermal correction to Enthalpy 0.250227 Eh
Thermal correction to Gibbs Free Energy 0.186802 Eh
Sum of electronic and zero-point Energies -870.673516 Eh
Sum of electronic and thermal Energies -870.656303 Eh
Sum of electronic and thermal Enthalpies -870.655359 Eh
Sum of electronic and thermal Free Energies -870.718783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8512 -3.0924 1.8142 3.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3012 -112.9624 -115.1724 3.9366 13.3690 -14.9487

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