GENERAL INFO

Title: 000283273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O
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: -719.668913526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3461 1.1436 0.0096 3.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0637 -112.9120 -91.2181 -1.3224 -2.5347 0.3395

JOB |

Energies

Energy Value Units
SCF Done: -719.668911873 Eh
Zero-point correction 0.221196 Eh
Thermal correction to Energy 0.233573 Eh
Thermal correction to Enthalpy 0.234518 Eh
Thermal correction to Gibbs Free Energy 0.182355 Eh
Sum of electronic and zero-point Energies -719.447716 Eh
Sum of electronic and thermal Energies -719.435338 Eh
Sum of electronic and thermal Enthalpies -719.434394 Eh
Sum of electronic and thermal Free Energies -719.486557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3461 -1.1427 -0.0364 3.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0501 -112.8487 -91.2032 -1.4800 2.6762 -0.7685

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