GENERAL INFO

Title: 000129914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -1118.49337593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7023 -1.9492 -2.3766 6.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4218 -110.7702 -129.5808 16.4980 -28.5896 -6.8088

JOB |

Energies

Energy Value Units
SCF Done: -1118.49341460 Eh
Zero-point correction 0.347519 Eh
Thermal correction to Energy 0.372556 Eh
Thermal correction to Enthalpy 0.373500 Eh
Thermal correction to Gibbs Free Energy 0.287468 Eh
Sum of electronic and zero-point Energies -1118.145896 Eh
Sum of electronic and thermal Energies -1118.120859 Eh
Sum of electronic and thermal Enthalpies -1118.119914 Eh
Sum of electronic and thermal Free Energies -1118.205946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8756 1.8154 -2.0364 6.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0374 -109.4979 -133.5159 16.2622 29.1590 5.2749

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