GENERAL INFO

Title: 000133940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1194.46494547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7426 -2.8591 -3.6475 4.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3563 -144.6904 -136.7522 5.9030 -12.9786 -1.4578

JOB |

Energies

Energy Value Units
SCF Done: -1194.46490768 Eh
Zero-point correction 0.357658 Eh
Thermal correction to Energy 0.381128 Eh
Thermal correction to Enthalpy 0.382072 Eh
Thermal correction to Gibbs Free Energy 0.303800 Eh
Sum of electronic and zero-point Energies -1194.107250 Eh
Sum of electronic and thermal Energies -1194.083779 Eh
Sum of electronic and thermal Enthalpies -1194.082835 Eh
Sum of electronic and thermal Free Energies -1194.161108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7229 3.1858 3.3698 4.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2288 -144.4882 -135.5917 -5.2491 13.5892 -1.0075

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