GENERAL INFO

Title: 000212712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O3
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: -929.974513628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5181 2.0699 -0.2997 2.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1200 -129.5057 -109.5282 23.4762 15.3541 -3.7918

JOB |

Energies

Energy Value Units
SCF Done: -929.974470648 Eh
Zero-point correction 0.248755 Eh
Thermal correction to Energy 0.265801 Eh
Thermal correction to Enthalpy 0.266745 Eh
Thermal correction to Gibbs Free Energy 0.201359 Eh
Sum of electronic and zero-point Energies -929.725716 Eh
Sum of electronic and thermal Energies -929.708669 Eh
Sum of electronic and thermal Enthalpies -929.707725 Eh
Sum of electronic and thermal Free Energies -929.773112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5568 -1.7862 1.0686 2.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6741 -127.7075 -109.7389 -28.6199 -5.1538 4.6146

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