GENERAL INFO

Title: 000267821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N5O
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: -927.194680355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7969 2.1722 1.4237 2.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7025 -117.0003 -119.9741 14.5243 3.2495 5.2431

JOB |

Energies

Energy Value Units
SCF Done: -927.194686502 Eh
Zero-point correction 0.259774 Eh
Thermal correction to Energy 0.276814 Eh
Thermal correction to Enthalpy 0.277758 Eh
Thermal correction to Gibbs Free Energy 0.212843 Eh
Sum of electronic and zero-point Energies -926.934912 Eh
Sum of electronic and thermal Energies -926.917873 Eh
Sum of electronic and thermal Enthalpies -926.916928 Eh
Sum of electronic and thermal Free Energies -926.981843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7194 2.4732 0.8626 2.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3339 -116.1280 -122.2758 13.6126 1.1227 4.3357

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