GENERAL INFO

Title: 000291343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N5O2
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: -964.107389826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9109 2.9925 1.3868 10.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5078 -110.8154 -119.2293 2.0980 -1.8783 9.2328

JOB |

Energies

Energy Value Units
SCF Done: -964.107381301 Eh
Zero-point correction 0.252460 Eh
Thermal correction to Energy 0.271042 Eh
Thermal correction to Enthalpy 0.271986 Eh
Thermal correction to Gibbs Free Energy 0.202651 Eh
Sum of electronic and zero-point Energies -963.854921 Eh
Sum of electronic and thermal Energies -963.836340 Eh
Sum of electronic and thermal Enthalpies -963.835396 Eh
Sum of electronic and thermal Free Energies -963.904730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9529 3.1522 0.3276 10.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0987 -105.0079 -125.0967 -0.3945 -2.4338 0.1235

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