GENERAL INFO

Title: 000023385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 2
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: -740.640388182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5894 -1.6158 -0.1850 7.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8905 -81.4529 -94.6512 -4.1635 0.8069 1.8987

JOB |

Energies

Energy Value Units
SCF Done: -740.640377785 Eh
Zero-point correction 0.228060 Eh
Thermal correction to Energy 0.242699 Eh
Thermal correction to Enthalpy 0.243643 Eh
Thermal correction to Gibbs Free Energy 0.185303 Eh
Sum of electronic and zero-point Energies -740.412318 Eh
Sum of electronic and thermal Energies -740.397679 Eh
Sum of electronic and thermal Enthalpies -740.396734 Eh
Sum of electronic and thermal Free Energies -740.455075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5357 1.8410 -0.2641 7.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5302 -81.3852 -95.0191 5.1027 -2.1340 0.8105

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