GENERAL INFO

Title: 000283704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O3
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: -968.049300980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9657 5.5998 -2.9363 10.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8233 -119.8606 -125.9022 -7.7304 2.1047 2.4423

JOB |

Energies

Energy Value Units
SCF Done: -968.049277110 Eh
Zero-point correction 0.257571 Eh
Thermal correction to Energy 0.274711 Eh
Thermal correction to Enthalpy 0.275655 Eh
Thermal correction to Gibbs Free Energy 0.211792 Eh
Sum of electronic and zero-point Energies -967.791706 Eh
Sum of electronic and thermal Energies -967.774566 Eh
Sum of electronic and thermal Enthalpies -967.773622 Eh
Sum of electronic and thermal Free Energies -967.837485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3979 5.6725 -0.8468 10.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7472 -120.0427 -125.1832 -8.1819 1.8782 3.9521

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