GENERAL INFO

Title: 000173633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 4 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: -870.862962746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0686 -1.5613 1.6623 3.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7308 -98.9502 -120.5132 -0.3122 3.3587 7.2720

JOB |

Energies

Energy Value Units
SCF Done: -870.862984860 Eh
Zero-point correction 0.232944 Eh
Thermal correction to Energy 0.249168 Eh
Thermal correction to Enthalpy 0.250113 Eh
Thermal correction to Gibbs Free Energy 0.186190 Eh
Sum of electronic and zero-point Energies -870.630041 Eh
Sum of electronic and thermal Energies -870.613816 Eh
Sum of electronic and thermal Enthalpies -870.612872 Eh
Sum of electronic and thermal Free Energies -870.676795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1408 -1.7873 1.3045 3.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5213 -103.1181 -116.2567 -0.5916 3.4421 10.9543

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