GENERAL INFO

Title: 000260103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O3
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: -814.548911470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1322 -2.2692 -2.5025 3.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9229 -106.5693 -101.0487 7.5128 6.5875 2.4645

JOB |

Energies

Energy Value Units
SCF Done: -814.548869297 Eh
Zero-point correction 0.206922 Eh
Thermal correction to Energy 0.221896 Eh
Thermal correction to Enthalpy 0.222840 Eh
Thermal correction to Gibbs Free Energy 0.163592 Eh
Sum of electronic and zero-point Energies -814.341947 Eh
Sum of electronic and thermal Energies -814.326974 Eh
Sum of electronic and thermal Enthalpies -814.326029 Eh
Sum of electronic and thermal Free Energies -814.385277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6723 1.8429 -2.7532 3.3806

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5948 -101.7621 -100.8624 9.8302 -6.4879 -4.0496

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