GENERAL INFO

Title: 000263522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O4
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: -966.018928687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1498 2.0741 2.6996 7.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3031 -118.4835 -118.7165 13.6383 17.9990 -1.6867

JOB |

Energies

Energy Value Units
SCF Done: -966.018970640 Eh
Zero-point correction 0.227629 Eh
Thermal correction to Energy 0.244295 Eh
Thermal correction to Enthalpy 0.245240 Eh
Thermal correction to Gibbs Free Energy 0.181803 Eh
Sum of electronic and zero-point Energies -965.791342 Eh
Sum of electronic and thermal Energies -965.774675 Eh
Sum of electronic and thermal Enthalpies -965.773731 Eh
Sum of electronic and thermal Free Energies -965.837168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9873 -3.6825 -0.0077 7.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4219 -118.4332 -116.9394 -22.5885 0.0389 0.0126

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