GENERAL INFO

Title: 000268702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O2
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: -854.863694314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4399 1.2201 1.9635 3.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3766 -111.7016 -105.9383 6.6789 12.4218 6.2302

JOB |

Energies

Energy Value Units
SCF Done: -854.863647013 Eh
Zero-point correction 0.244311 Eh
Thermal correction to Energy 0.261474 Eh
Thermal correction to Enthalpy 0.262418 Eh
Thermal correction to Gibbs Free Energy 0.196356 Eh
Sum of electronic and zero-point Energies -854.619336 Eh
Sum of electronic and thermal Energies -854.602173 Eh
Sum of electronic and thermal Enthalpies -854.601229 Eh
Sum of electronic and thermal Free Energies -854.667291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4316 -2.3198 0.0361 3.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3479 -102.1637 -115.7137 13.6092 -0.2078 0.0794

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