GENERAL INFO

Title: 000253349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O2
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: -794.797081722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5363 3.6477 -1.0391 4.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9694 -100.6593 -100.2498 -2.4562 1.2245 4.7013

JOB |

Energies

Energy Value Units
SCF Done: -794.797080518 Eh
Zero-point correction 0.221631 Eh
Thermal correction to Energy 0.237183 Eh
Thermal correction to Enthalpy 0.238127 Eh
Thermal correction to Gibbs Free Energy 0.177615 Eh
Sum of electronic and zero-point Energies -794.575449 Eh
Sum of electronic and thermal Energies -794.559898 Eh
Sum of electronic and thermal Enthalpies -794.558953 Eh
Sum of electronic and thermal Free Energies -794.619465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5750 3.6278 -1.0132 4.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1747 -100.7327 -100.1963 -2.6869 1.2532 4.6999

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