GENERAL INFO

Title: 000059056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 5 O 4
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: -1081.13953116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4806 2.3612 1.1289 12.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3175 -141.4081 -128.0605 29.7031 3.0873 -0.5888

JOB |

Energies

Energy Value Units
SCF Done: -1081.13946184 Eh
Zero-point correction 0.343883 Eh
Thermal correction to Energy 0.366496 Eh
Thermal correction to Enthalpy 0.367440 Eh
Thermal correction to Gibbs Free Energy 0.289155 Eh
Sum of electronic and zero-point Energies -1080.795579 Eh
Sum of electronic and thermal Energies -1080.772966 Eh
Sum of electronic and thermal Enthalpies -1080.772022 Eh
Sum of electronic and thermal Free Energies -1080.850307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5677 -2.1519 -0.1255 12.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4407 -143.1621 -128.0970 -29.2170 -0.5946 -0.1329

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