GENERAL INFO

Title: 000250748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O2
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: -740.649594383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1796 5.4119 -0.0009 5.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9571 -102.7322 -94.6240 6.4972 0.0125 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -740.649593468 Eh
Zero-point correction 0.227184 Eh
Thermal correction to Energy 0.241877 Eh
Thermal correction to Enthalpy 0.242821 Eh
Thermal correction to Gibbs Free Energy 0.182958 Eh
Sum of electronic and zero-point Energies -740.422410 Eh
Sum of electronic and thermal Energies -740.407716 Eh
Sum of electronic and thermal Enthalpies -740.406772 Eh
Sum of electronic and thermal Free Energies -740.466636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1392 -5.4131 -0.0007 5.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9961 -102.9345 -94.6240 7.8706 -0.0026 -0.0035

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