GENERAL INFO

Title: 000105269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 5
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: -775.907175494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2814 1.9706 0.0063 2.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3844 -101.2310 -110.1800 4.1009 -0.2901 -0.0443

JOB |

Energies

Energy Value Units
SCF Done: -775.907165254 Eh
Zero-point correction 0.241529 Eh
Thermal correction to Energy 0.257123 Eh
Thermal correction to Enthalpy 0.258067 Eh
Thermal correction to Gibbs Free Energy 0.198286 Eh
Sum of electronic and zero-point Energies -775.665636 Eh
Sum of electronic and thermal Energies -775.650042 Eh
Sum of electronic and thermal Enthalpies -775.649098 Eh
Sum of electronic and thermal Free Energies -775.708879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2588 1.9851 -0.0071 2.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3628 -101.2140 -110.1809 -4.7013 0.0703 0.0144

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