GENERAL INFO

Title: 000215928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127135
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: -929.963198884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9552 -2.9913 -2.9638 8.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0966 -115.8772 -109.7978 9.6569 9.4943 -1.4743

JOB |

Energies

Energy Value Units
SCF Done: -929.963219888 Eh
Zero-point correction 0.247793 Eh
Thermal correction to Energy 0.265067 Eh
Thermal correction to Enthalpy 0.266012 Eh
Thermal correction to Gibbs Free Energy 0.201083 Eh
Sum of electronic and zero-point Energies -929.715427 Eh
Sum of electronic and thermal Energies -929.698153 Eh
Sum of electronic and thermal Enthalpies -929.697208 Eh
Sum of electronic and thermal Free Energies -929.762137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5263 -2.8559 -1.1460 8.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4552 -119.4355 -110.8128 14.5019 8.0205 -1.3698

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