GENERAL INFO

Title: 000072447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1139.23882156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1224 -7.4689 -2.8852 8.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4322 -128.4149 -136.4856 18.2486 5.4496 -7.0823

JOB |

Energies

Energy Value Units
SCF Done: -1139.23880421 Eh
Zero-point correction 0.338720 Eh
Thermal correction to Energy 0.363628 Eh
Thermal correction to Enthalpy 0.364572 Eh
Thermal correction to Gibbs Free Energy 0.280612 Eh
Sum of electronic and zero-point Energies -1138.900084 Eh
Sum of electronic and thermal Energies -1138.875176 Eh
Sum of electronic and thermal Enthalpies -1138.874232 Eh
Sum of electronic and thermal Free Energies -1138.958193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5288 5.1696 -6.0254 8.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2173 -123.8613 -137.0165 13.1359 -13.4115 -1.3198

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