GENERAL INFO

Title: 000230008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4O2
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: -797.239491908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2753 2.2728 2.6519 5.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4088 -112.3705 -110.9373 5.0901 -0.0618 -10.2463

JOB |

Energies

Energy Value Units
SCF Done: -797.239487777 Eh
Zero-point correction 0.268733 Eh
Thermal correction to Energy 0.285818 Eh
Thermal correction to Enthalpy 0.286762 Eh
Thermal correction to Gibbs Free Energy 0.222318 Eh
Sum of electronic and zero-point Energies -796.970755 Eh
Sum of electronic and thermal Energies -796.953670 Eh
Sum of electronic and thermal Enthalpies -796.952726 Eh
Sum of electronic and thermal Free Energies -797.017170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3705 3.3700 -0.1374 5.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4212 -121.6856 -101.6478 -5.0250 -2.8128 -0.6011

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