GENERAL INFO

Title: 000239982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N4O2
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: -875.683482167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9309 -1.1410 -0.4272 2.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0636 -108.0748 -112.6204 -3.5160 -0.8233 1.7121

JOB |

Energies

Energy Value Units
SCF Done: -875.683487421 Eh
Zero-point correction 0.326457 Eh
Thermal correction to Energy 0.344228 Eh
Thermal correction to Enthalpy 0.345172 Eh
Thermal correction to Gibbs Free Energy 0.279298 Eh
Sum of electronic and zero-point Energies -875.357031 Eh
Sum of electronic and thermal Energies -875.339259 Eh
Sum of electronic and thermal Enthalpies -875.338315 Eh
Sum of electronic and thermal Free Energies -875.404190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9379 1.1805 -0.2508 2.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0950 -107.6778 -112.9513 -3.6515 0.8203 -1.1343

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