GENERAL INFO

Title: 000057542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 3
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: -814.738844774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7970 -0.9477 1.1963 3.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7063 -109.5808 -96.3518 1.8071 8.9639 -2.9986

JOB |

Energies

Energy Value Units
SCF Done: -814.738790317 Eh
Zero-point correction 0.211798 Eh
Thermal correction to Energy 0.226490 Eh
Thermal correction to Enthalpy 0.227434 Eh
Thermal correction to Gibbs Free Energy 0.169451 Eh
Sum of electronic and zero-point Energies -814.526992 Eh
Sum of electronic and thermal Energies -814.512301 Eh
Sum of electronic and thermal Enthalpies -814.511356 Eh
Sum of electronic and thermal Free Energies -814.569339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9149 -1.2867 -0.0004 3.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0874 -94.9875 -110.9117 8.3780 -0.0587 -0.0268

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