GENERAL INFO

Title: 000262612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168285
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: -666.514660288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2495 0.2309 -0.0008 0.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5488 -81.0377 -100.7886 -8.8482 -0.0712 0.9358

JOB |

Energies

Energy Value Units
SCF Done: -666.514662157 Eh
Zero-point correction 0.231114 Eh
Thermal correction to Energy 0.244898 Eh
Thermal correction to Enthalpy 0.245843 Eh
Thermal correction to Gibbs Free Energy 0.189254 Eh
Sum of electronic and zero-point Energies -666.283549 Eh
Sum of electronic and thermal Energies -666.269764 Eh
Sum of electronic and thermal Enthalpies -666.268820 Eh
Sum of electronic and thermal Free Energies -666.325408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2477 0.2328 0.0080 0.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7034 -80.8452 -100.8405 8.8149 -0.0048 0.0150

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