GENERAL INFO

Title: 000252215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154458
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: -814.672088960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7010 2.3319 2.0421 5.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8757 -102.5330 -102.8354 9.3425 -7.0471 0.2024

JOB |

Energies

Energy Value Units
SCF Done: -814.672066693 Eh
Zero-point correction 0.209114 Eh
Thermal correction to Energy 0.224612 Eh
Thermal correction to Enthalpy 0.225556 Eh
Thermal correction to Gibbs Free Energy 0.164481 Eh
Sum of electronic and zero-point Energies -814.462953 Eh
Sum of electronic and thermal Energies -814.447455 Eh
Sum of electronic and thermal Enthalpies -814.446511 Eh
Sum of electronic and thermal Free Energies -814.507585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7558 1.6483 -2.5236 5.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5536 -103.6538 -103.7445 -8.8283 -5.0688 -0.2182

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