GENERAL INFO

Title: 000035062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -739.097023692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6705 1.8188 0.5017 2.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0054 -83.3416 -105.5479 4.6203 -0.0746 2.4618

JOB |

Energies

Energy Value Units
SCF Done: -739.097021550 Eh
Zero-point correction 0.259980 Eh
Thermal correction to Energy 0.274761 Eh
Thermal correction to Enthalpy 0.275706 Eh
Thermal correction to Gibbs Free Energy 0.217436 Eh
Sum of electronic and zero-point Energies -738.837042 Eh
Sum of electronic and thermal Energies -738.822260 Eh
Sum of electronic and thermal Enthalpies -738.821316 Eh
Sum of electronic and thermal Free Energies -738.879585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5790 -1.8387 0.5412 2.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5822 -82.7854 -105.4093 4.1693 0.0633 -3.0150

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