GENERAL INFO

Title: 000134088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67968
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: -1155.22042603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2965 -4.4221 0.8468 5.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0865 -136.3383 -141.3101 -6.0270 -13.5524 -10.6352

JOB |

Energies

Energy Value Units
SCF Done: -1155.22041540 Eh
Zero-point correction 0.329076 Eh
Thermal correction to Energy 0.352041 Eh
Thermal correction to Enthalpy 0.352986 Eh
Thermal correction to Gibbs Free Energy 0.274975 Eh
Sum of electronic and zero-point Energies -1154.891340 Eh
Sum of electronic and thermal Energies -1154.868374 Eh
Sum of electronic and thermal Enthalpies -1154.867430 Eh
Sum of electronic and thermal Free Energies -1154.945441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3625 4.4015 -0.7689 5.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2574 -135.7677 -142.7793 4.2874 12.0828 -10.7829

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