GENERAL INFO

Title: 000242548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145964
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: -794.815638891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1444 2.0582 -2.5261 11.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0225 -82.4623 -100.1643 16.5470 3.1750 1.7299

JOB |

Energies

Energy Value Units
SCF Done: -794.815645346 Eh
Zero-point correction 0.222808 Eh
Thermal correction to Energy 0.238568 Eh
Thermal correction to Enthalpy 0.239512 Eh
Thermal correction to Gibbs Free Energy 0.179013 Eh
Sum of electronic and zero-point Energies -794.592838 Eh
Sum of electronic and thermal Energies -794.577077 Eh
Sum of electronic and thermal Enthalpies -794.576133 Eh
Sum of electronic and thermal Free Energies -794.636632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1568 1.9044 -2.5922 11.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6190 -82.2975 -100.4831 16.8221 1.9690 1.2692

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