GENERAL INFO

Title: 000255016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3
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: -666.515748992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6873 -0.1330 0.2270 4.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6694 -96.2365 -87.5175 -0.0441 -0.9486 -8.0662

JOB |

Energies

Energy Value Units
SCF Done: -666.515767524 Eh
Zero-point correction 0.230554 Eh
Thermal correction to Energy 0.244738 Eh
Thermal correction to Enthalpy 0.245683 Eh
Thermal correction to Gibbs Free Energy 0.188786 Eh
Sum of electronic and zero-point Energies -666.285213 Eh
Sum of electronic and thermal Energies -666.271029 Eh
Sum of electronic and thermal Enthalpies -666.270085 Eh
Sum of electronic and thermal Free Energies -666.326982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6835 0.3211 0.0035 4.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7325 -82.7042 -101.0456 0.3117 0.0117 -0.0079

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