GENERAL INFO

Title: 000229942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O
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: -741.727783691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7348 4.4788 -1.0412 5.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3874 -92.8879 -105.4236 -12.3103 9.2967 2.5779

JOB |

Energies

Energy Value Units
SCF Done: -741.727785548 Eh
Zero-point correction 0.237411 Eh
Thermal correction to Energy 0.252496 Eh
Thermal correction to Enthalpy 0.253440 Eh
Thermal correction to Gibbs Free Energy 0.193903 Eh
Sum of electronic and zero-point Energies -741.490374 Eh
Sum of electronic and thermal Energies -741.475290 Eh
Sum of electronic and thermal Enthalpies -741.474345 Eh
Sum of electronic and thermal Free Energies -741.533882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7234 4.4495 1.1860 5.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0042 -92.4093 -105.8362 11.5510 9.1548 -2.1702

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