GENERAL INFO

Title: 000219748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N5
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: -815.169674997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7552 -0.4641 -0.0022 2.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0884 -116.6583 -106.7449 5.5993 -0.0729 0.1368

JOB |

Energies

Energy Value Units
SCF Done: -815.169676002 Eh
Zero-point correction 0.270384 Eh
Thermal correction to Energy 0.286590 Eh
Thermal correction to Enthalpy 0.287534 Eh
Thermal correction to Gibbs Free Energy 0.225208 Eh
Sum of electronic and zero-point Energies -814.899292 Eh
Sum of electronic and thermal Energies -814.883086 Eh
Sum of electronic and thermal Enthalpies -814.882142 Eh
Sum of electronic and thermal Free Energies -814.944468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7518 -0.4845 -0.0015 2.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8286 -116.5631 -106.7434 -5.8100 -0.0582 -0.0652

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