GENERAL INFO

Title: 000130560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 4 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: -1064.31269359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9859 0.5881 -4.7048 9.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1948 -135.2194 -132.0776 18.6406 11.8142 -0.4907

JOB |

Energies

Energy Value Units
SCF Done: -1064.31263474 Eh
Zero-point correction 0.349377 Eh
Thermal correction to Energy 0.374139 Eh
Thermal correction to Enthalpy 0.375083 Eh
Thermal correction to Gibbs Free Energy 0.290092 Eh
Sum of electronic and zero-point Energies -1063.963257 Eh
Sum of electronic and thermal Energies -1063.938496 Eh
Sum of electronic and thermal Enthalpies -1063.937552 Eh
Sum of electronic and thermal Free Energies -1064.022543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4804 -1.7808 3.3414 9.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5743 -134.6026 -135.7423 -15.1711 -11.6466 -2.8581

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