GENERAL INFO

Title: 000015845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 4 O 1
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: -796.858795890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7349 0.2937 -3.3766 8.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5530 -115.9631 -107.2704 -10.0856 8.1526 -6.5476

JOB |

Energies

Energy Value Units
SCF Done: -796.858800427 Eh
Zero-point correction 0.247063 Eh
Thermal correction to Energy 0.265176 Eh
Thermal correction to Enthalpy 0.266120 Eh
Thermal correction to Gibbs Free Energy 0.197660 Eh
Sum of electronic and zero-point Energies -796.611738 Eh
Sum of electronic and thermal Energies -796.593624 Eh
Sum of electronic and thermal Enthalpies -796.592680 Eh
Sum of electronic and thermal Free Energies -796.661140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7621 2.8674 -1.6865 8.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2296 -107.4746 -117.3366 -12.3219 2.0113 -6.5843

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