GENERAL INFO

Title: 000094676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 4 O 3
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: -874.630315105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9020 -2.4972 -2.2283 6.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4844 -116.7685 -113.7552 -4.0036 -1.2363 -3.7024

JOB |

Energies

Energy Value Units
SCF Done: -874.630321249 Eh
Zero-point correction 0.313214 Eh
Thermal correction to Energy 0.333006 Eh
Thermal correction to Enthalpy 0.333950 Eh
Thermal correction to Gibbs Free Energy 0.263251 Eh
Sum of electronic and zero-point Energies -874.317107 Eh
Sum of electronic and thermal Energies -874.297316 Eh
Sum of electronic and thermal Enthalpies -874.296371 Eh
Sum of electronic and thermal Free Energies -874.367070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1364 2.1311 1.9581 6.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5879 -116.5827 -112.4128 4.4545 0.9407 -2.7463

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