GENERAL INFO

Title: 000239271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154084
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: -740.752146827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6580 0.3290 -0.0025 7.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8986 -107.6324 -91.7471 -15.6211 0.0073 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -740.752147786 Eh
Zero-point correction 0.230649 Eh
Thermal correction to Energy 0.244858 Eh
Thermal correction to Enthalpy 0.245802 Eh
Thermal correction to Gibbs Free Energy 0.188615 Eh
Sum of electronic and zero-point Energies -740.521499 Eh
Sum of electronic and thermal Energies -740.507290 Eh
Sum of electronic and thermal Enthalpies -740.506346 Eh
Sum of electronic and thermal Free Energies -740.563533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6399 -0.6221 0.0004 7.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8246 -108.8794 -91.7473 -16.1874 0.0001 -0.0020

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