GENERAL INFO

Title: 000282637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O2
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: -892.902924711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0142 3.0695 1.7406 6.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8082 -112.5704 -120.6043 -1.8811 -6.6175 0.3700

JOB |

Energies

Energy Value Units
SCF Done: -892.902914296 Eh
Zero-point correction 0.251916 Eh
Thermal correction to Energy 0.267998 Eh
Thermal correction to Enthalpy 0.268942 Eh
Thermal correction to Gibbs Free Energy 0.208014 Eh
Sum of electronic and zero-point Energies -892.650998 Eh
Sum of electronic and thermal Energies -892.634916 Eh
Sum of electronic and thermal Enthalpies -892.633972 Eh
Sum of electronic and thermal Free Energies -892.694900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2500 2.5235 1.9129 6.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2995 -112.8078 -120.3773 -0.8833 -7.7591 1.4040

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