GENERAL INFO

Title: 000129602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -813.923978359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5114 1.7171 -0.2032 5.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4505 -97.7451 -117.4461 14.4636 1.8308 0.0498

JOB |

Energies

Energy Value Units
SCF Done: -813.923998838 Eh
Zero-point correction 0.248026 Eh
Thermal correction to Energy 0.263973 Eh
Thermal correction to Enthalpy 0.264917 Eh
Thermal correction to Gibbs Free Energy 0.203277 Eh
Sum of electronic and zero-point Energies -813.675972 Eh
Sum of electronic and thermal Energies -813.660026 Eh
Sum of electronic and thermal Enthalpies -813.659082 Eh
Sum of electronic and thermal Free Energies -813.720722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4566 1.8938 0.0233 5.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6767 -98.5982 -117.5150 -13.4776 0.1714 0.0466

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