GENERAL INFO

Title: 000286578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N5O
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: -889.134940751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6727 -4.6416 -0.3045 6.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4341 -114.2632 -112.0666 -13.6619 -1.5404 -2.7177

JOB |

Energies

Energy Value Units
SCF Done: -889.134947203 Eh
Zero-point correction 0.252939 Eh
Thermal correction to Energy 0.269043 Eh
Thermal correction to Enthalpy 0.269988 Eh
Thermal correction to Gibbs Free Energy 0.207031 Eh
Sum of electronic and zero-point Energies -888.882008 Eh
Sum of electronic and thermal Energies -888.865904 Eh
Sum of electronic and thermal Enthalpies -888.864960 Eh
Sum of electronic and thermal Free Energies -888.927916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7343 -4.5873 -0.1019 6.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8761 -114.4933 -111.6071 13.3500 -0.3770 2.4875

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