GENERAL INFO

Title: 000219758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5
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: -775.913752802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5509 1.9598 -0.1046 4.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5961 -101.2285 -110.0339 9.7787 -0.3664 -0.4729

JOB |

Energies

Energy Value Units
SCF Done: -775.913757455 Eh
Zero-point correction 0.243693 Eh
Thermal correction to Energy 0.258726 Eh
Thermal correction to Enthalpy 0.259671 Eh
Thermal correction to Gibbs Free Energy 0.199977 Eh
Sum of electronic and zero-point Energies -775.670065 Eh
Sum of electronic and thermal Energies -775.655031 Eh
Sum of electronic and thermal Enthalpies -775.654087 Eh
Sum of electronic and thermal Free Energies -775.713780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5657 -1.9356 -0.0001 4.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5572 -101.3754 -110.0602 -9.2792 -0.0282 0.0283

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