GENERAL INFO

Title: 000252421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5O2
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: -926.257876058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2220 1.1469 2.6812 3.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9049 -119.7064 -113.2357 2.8849 9.1899 -7.4375

JOB |

Energies

Energy Value Units
SCF Done: -926.257859241 Eh
Zero-point correction 0.252210 Eh
Thermal correction to Energy 0.269777 Eh
Thermal correction to Enthalpy 0.270722 Eh
Thermal correction to Gibbs Free Energy 0.204000 Eh
Sum of electronic and zero-point Energies -926.005649 Eh
Sum of electronic and thermal Energies -925.988082 Eh
Sum of electronic and thermal Enthalpies -925.987138 Eh
Sum of electronic and thermal Free Energies -926.053859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0422 -2.6311 -1.5320 3.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1077 -122.9637 -109.1994 -6.0667 -8.3069 0.1315

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