GENERAL INFO

Title: 000063824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 O 3
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: -930.104646039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6758 -3.2136 -2.7961 4.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4558 -111.8454 -119.4366 18.0653 2.4314 2.5754

JOB |

Energies

Energy Value Units
SCF Done: -930.104608953 Eh
Zero-point correction 0.252418 Eh
Thermal correction to Energy 0.268907 Eh
Thermal correction to Enthalpy 0.269851 Eh
Thermal correction to Gibbs Free Energy 0.207776 Eh
Sum of electronic and zero-point Energies -929.852191 Eh
Sum of electronic and thermal Energies -929.835702 Eh
Sum of electronic and thermal Enthalpies -929.834758 Eh
Sum of electronic and thermal Free Energies -929.896833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7155 3.3913 -2.5518 4.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7946 -110.7824 -119.8474 17.7048 -0.6718 -1.7204

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