GENERAL INFO

Title: 000229881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O4
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: -969.427011326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6765 -4.7862 1.9460 10.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1505 -105.1932 -122.1683 23.6179 9.2313 -3.5734

JOB |

Energies

Energy Value Units
SCF Done: -969.427008371 Eh
Zero-point correction 0.289688 Eh
Thermal correction to Energy 0.310334 Eh
Thermal correction to Enthalpy 0.311278 Eh
Thermal correction to Gibbs Free Energy 0.236420 Eh
Sum of electronic and zero-point Energies -969.137321 Eh
Sum of electronic and thermal Energies -969.116675 Eh
Sum of electronic and thermal Enthalpies -969.115731 Eh
Sum of electronic and thermal Free Energies -969.190589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6506 4.8601 -1.8767 10.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7101 -105.6863 -122.7137 -24.9793 -8.2488 -3.2000

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