GENERAL INFO

Title: 000091205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1153.87710733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5152 5.8561 -0.3488 7.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9462 -133.7625 -132.2748 -35.2234 3.4557 -5.2000

JOB |

Energies

Energy Value Units
SCF Done: -1153.87707116 Eh
Zero-point correction 0.303903 Eh
Thermal correction to Energy 0.325735 Eh
Thermal correction to Enthalpy 0.326679 Eh
Thermal correction to Gibbs Free Energy 0.248522 Eh
Sum of electronic and zero-point Energies -1153.573168 Eh
Sum of electronic and thermal Energies -1153.551336 Eh
Sum of electronic and thermal Enthalpies -1153.550392 Eh
Sum of electronic and thermal Free Energies -1153.628549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4854 -5.5582 -1.9471 7.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1809 -130.5478 -135.6255 33.5157 7.8848 -3.5697

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