GENERAL INFO

Title: 000150869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 4 O 3
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: -988.932309957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7350 -0.9647 -2.5641 4.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9709 -104.3216 -130.0863 -4.3806 7.2751 5.5963

JOB |

Energies

Energy Value Units
SCF Done: -988.932326899 Eh
Zero-point correction 0.332512 Eh
Thermal correction to Energy 0.354126 Eh
Thermal correction to Enthalpy 0.355070 Eh
Thermal correction to Gibbs Free Energy 0.278555 Eh
Sum of electronic and zero-point Energies -988.599815 Eh
Sum of electronic and thermal Energies -988.578201 Eh
Sum of electronic and thermal Enthalpies -988.577257 Eh
Sum of electronic and thermal Free Energies -988.653771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7308 -0.9769 -2.5659 4.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4690 -104.2222 -130.4905 -3.8325 7.7562 5.1922

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