GENERAL INFO

Title: 000215947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127106
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: -929.986084764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9207 -0.8570 0.1003 4.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2097 -115.7720 -117.1791 0.1239 1.0252 1.5527

JOB |

Energies

Energy Value Units
SCF Done: -929.986084092 Eh
Zero-point correction 0.247998 Eh
Thermal correction to Energy 0.265362 Eh
Thermal correction to Enthalpy 0.266306 Eh
Thermal correction to Gibbs Free Energy 0.200653 Eh
Sum of electronic and zero-point Energies -929.738086 Eh
Sum of electronic and thermal Energies -929.720722 Eh
Sum of electronic and thermal Enthalpies -929.719778 Eh
Sum of electronic and thermal Free Energies -929.785431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9114 0.8929 0.1401 4.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2260 -115.7394 -117.2695 -0.2627 -1.2087 -1.5425

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