GENERAL INFO

Title: 000271703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N4O4
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: -1024.63020713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7345 -0.5018 0.9185 9.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4326 -136.3248 -124.9225 -2.0880 0.2678 5.1047

JOB |

Energies

Energy Value Units
SCF Done: -1024.63021282 Eh
Zero-point correction 0.305662 Eh
Thermal correction to Energy 0.327079 Eh
Thermal correction to Enthalpy 0.328024 Eh
Thermal correction to Gibbs Free Energy 0.252943 Eh
Sum of electronic and zero-point Energies -1024.324551 Eh
Sum of electronic and thermal Energies -1024.303133 Eh
Sum of electronic and thermal Enthalpies -1024.302189 Eh
Sum of electronic and thermal Free Energies -1024.377270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7242 -0.1618 1.1281 9.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6695 -137.1653 -124.2957 -2.8569 -0.8168 4.1519

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