GENERAL INFO

Title: 000249115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153577
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: -870.964173995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5241 -4.1778 0.9672 4.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9232 -116.4864 -110.0336 -34.9587 5.4706 15.0713

JOB |

Energies

Energy Value Units
SCF Done: -870.964125781 Eh
Zero-point correction 0.236248 Eh
Thermal correction to Energy 0.252359 Eh
Thermal correction to Enthalpy 0.253303 Eh
Thermal correction to Gibbs Free Energy 0.190023 Eh
Sum of electronic and zero-point Energies -870.727878 Eh
Sum of electronic and thermal Energies -870.711767 Eh
Sum of electronic and thermal Enthalpies -870.710823 Eh
Sum of electronic and thermal Free Energies -870.774103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1517 -4.2623 0.6877 4.3201

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8102 -131.4760 -101.4169 31.2682 -7.7046 -5.9464

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