GENERAL INFO

Title: 000214922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O
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: -798.171805897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7677 1.7269 -0.0036 3.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1108 -115.9014 -104.8243 13.4981 -0.0117 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -798.171808160 Eh
Zero-point correction 0.276657 Eh
Thermal correction to Energy 0.291829 Eh
Thermal correction to Enthalpy 0.292773 Eh
Thermal correction to Gibbs Free Energy 0.234089 Eh
Sum of electronic and zero-point Energies -797.895151 Eh
Sum of electronic and thermal Energies -797.879979 Eh
Sum of electronic and thermal Enthalpies -797.879035 Eh
Sum of electronic and thermal Free Energies -797.937719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7624 1.7355 0.0012 3.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0771 -115.8276 -104.8243 -13.2863 0.0029 -0.0051

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