GENERAL INFO

Title: 000251969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5O2
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: -886.803599040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5799 1.2133 2.0894 9.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2839 -101.6132 -108.7145 7.2971 2.2224 7.1408

JOB |

Energies

Energy Value Units
SCF Done: -886.803562254 Eh
Zero-point correction 0.220906 Eh
Thermal correction to Energy 0.236979 Eh
Thermal correction to Enthalpy 0.237923 Eh
Thermal correction to Gibbs Free Energy 0.175355 Eh
Sum of electronic and zero-point Energies -886.582656 Eh
Sum of electronic and thermal Energies -886.566584 Eh
Sum of electronic and thermal Enthalpies -886.565639 Eh
Sum of electronic and thermal Free Energies -886.628207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5362 2.1838 1.3823 9.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5676 -97.8359 -112.8611 8.4416 -1.3640 1.8515

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