GENERAL INFO

Title: 000215932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127126
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: -929.995886336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5121 -0.4933 -0.0462 6.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3206 -113.9247 -117.5750 4.8811 0.1935 1.2459

JOB |

Energies

Energy Value Units
SCF Done: -929.995884742 Eh
Zero-point correction 0.247850 Eh
Thermal correction to Energy 0.264590 Eh
Thermal correction to Enthalpy 0.265534 Eh
Thermal correction to Gibbs Free Energy 0.201071 Eh
Sum of electronic and zero-point Energies -929.748035 Eh
Sum of electronic and thermal Energies -929.731295 Eh
Sum of electronic and thermal Enthalpies -929.730351 Eh
Sum of electronic and thermal Free Energies -929.794814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4969 0.6623 -0.0082 6.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7866 -113.7870 -117.4791 -4.4050 -0.4381 1.3399

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