GENERAL INFO

Title: 000281488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N4O5
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: -1137.80932653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9222 4.9233 -3.8471 10.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8644 -153.4292 -140.2656 10.0492 -4.6136 3.5972

JOB |

Energies

Energy Value Units
SCF Done: -1137.80939408 Eh
Zero-point correction 0.316935 Eh
Thermal correction to Energy 0.338908 Eh
Thermal correction to Enthalpy 0.339852 Eh
Thermal correction to Gibbs Free Energy 0.263997 Eh
Sum of electronic and zero-point Energies -1137.492459 Eh
Sum of electronic and thermal Energies -1137.470486 Eh
Sum of electronic and thermal Enthalpies -1137.469542 Eh
Sum of electronic and thermal Free Energies -1137.545397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4958 -5.0828 -1.9486 10.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0877 -154.9878 -139.6993 10.2373 4.5322 -1.7084

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