GENERAL INFO

Title: 000228133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O2
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: -663.435683974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7572 -2.9217 0.5260 3.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8294 -89.4201 -79.5055 0.3273 7.0352 -3.2329

JOB |

Energies

Energy Value Units
SCF Done: -663.435695642 Eh
Zero-point correction 0.195436 Eh
Thermal correction to Energy 0.208994 Eh
Thermal correction to Enthalpy 0.209938 Eh
Thermal correction to Gibbs Free Energy 0.153370 Eh
Sum of electronic and zero-point Energies -663.240260 Eh
Sum of electronic and thermal Energies -663.226701 Eh
Sum of electronic and thermal Enthalpies -663.225757 Eh
Sum of electronic and thermal Free Energies -663.282326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8367 -0.6400 3.2852 3.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4231 -84.3826 -83.6007 6.1666 -5.8645 3.7761

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