GENERAL INFO

Title: 000232694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O2
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: -816.857746680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9479 -0.7246 -0.5778 5.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2711 -108.6765 -105.3510 6.2191 13.6037 -4.0576

JOB |

Energies

Energy Value Units
SCF Done: -816.857744975 Eh
Zero-point correction 0.241259 Eh
Thermal correction to Energy 0.256847 Eh
Thermal correction to Enthalpy 0.257791 Eh
Thermal correction to Gibbs Free Energy 0.197187 Eh
Sum of electronic and zero-point Energies -816.616486 Eh
Sum of electronic and thermal Energies -816.600898 Eh
Sum of electronic and thermal Enthalpies -816.599954 Eh
Sum of electronic and thermal Free Energies -816.660558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9387 -0.7797 -0.5843 5.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9184 -108.8295 -105.4070 6.0489 13.5693 -4.2346

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