GENERAL INFO

Title: 000131830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75001
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: -1155.24127898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3910 1.6264 0.4933 3.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0522 -135.6509 -148.1271 23.6506 -8.1149 -0.1665

JOB |

Energies

Energy Value Units
SCF Done: -1155.24127859 Eh
Zero-point correction 0.331328 Eh
Thermal correction to Energy 0.352950 Eh
Thermal correction to Enthalpy 0.353895 Eh
Thermal correction to Gibbs Free Energy 0.279497 Eh
Sum of electronic and zero-point Energies -1154.909950 Eh
Sum of electronic and thermal Energies -1154.888328 Eh
Sum of electronic and thermal Enthalpies -1154.887384 Eh
Sum of electronic and thermal Free Energies -1154.961782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7761 -0.3351 0.1492 3.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2255 -122.4445 -148.3886 13.2298 10.4357 5.5675

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