GENERAL INFO

Title: 000262418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O2
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: -872.151053791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2410 1.2261 -0.5666 5.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8634 -115.1179 -109.5309 -0.1572 0.6345 -2.7094

JOB |

Energies

Energy Value Units
SCF Done: -872.151049655 Eh
Zero-point correction 0.255940 Eh
Thermal correction to Energy 0.273752 Eh
Thermal correction to Enthalpy 0.274696 Eh
Thermal correction to Gibbs Free Energy 0.209325 Eh
Sum of electronic and zero-point Energies -871.895110 Eh
Sum of electronic and thermal Energies -871.877298 Eh
Sum of electronic and thermal Enthalpies -871.876354 Eh
Sum of electronic and thermal Free Energies -871.941724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2578 -1.2802 -0.1062 5.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6982 -112.5445 -112.0948 -0.4952 -0.3005 3.8029

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