GENERAL INFO

Title: 000041016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 5 O 2
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: -929.679870859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6239 -4.3582 -2.2397 5.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7791 -121.4330 -118.7664 1.1871 -1.6482 -2.5836

JOB |

Energies

Energy Value Units
SCF Done: -929.679837929 Eh
Zero-point correction 0.312309 Eh
Thermal correction to Energy 0.334069 Eh
Thermal correction to Enthalpy 0.335013 Eh
Thermal correction to Gibbs Free Energy 0.257265 Eh
Sum of electronic and zero-point Energies -929.367529 Eh
Sum of electronic and thermal Energies -929.345769 Eh
Sum of electronic and thermal Enthalpies -929.344825 Eh
Sum of electronic and thermal Free Energies -929.422573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7621 3.7232 -3.1112 5.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1033 -120.5211 -120.5388 2.3129 -0.3332 3.2747

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