GENERAL INFO

Title: 000126631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 5 O 5
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: -1155.13754548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4451 1.9174 4.1426 11.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5437 -132.0314 -130.7839 -12.5087 3.9230 9.5763

JOB |

Energies

Energy Value Units
SCF Done: -1155.13749346 Eh
Zero-point correction 0.326982 Eh
Thermal correction to Energy 0.351743 Eh
Thermal correction to Enthalpy 0.352688 Eh
Thermal correction to Gibbs Free Energy 0.266990 Eh
Sum of electronic and zero-point Energies -1154.810511 Eh
Sum of electronic and thermal Energies -1154.785750 Eh
Sum of electronic and thermal Enthalpies -1154.784806 Eh
Sum of electronic and thermal Free Energies -1154.870503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6862 5.2389 2.9454 11.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2972 -125.0817 -133.3067 -3.4437 7.3231 6.4836

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