GENERAL INFO

Title: 000043745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 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: -969.344710453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4689 2.0768 0.6882 4.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2135 -110.4781 -117.0275 20.0972 -0.3075 -1.5366

JOB |

Energies

Energy Value Units
SCF Done: -969.344692476 Eh
Zero-point correction 0.292001 Eh
Thermal correction to Energy 0.310110 Eh
Thermal correction to Enthalpy 0.311054 Eh
Thermal correction to Gibbs Free Energy 0.242897 Eh
Sum of electronic and zero-point Energies -969.052691 Eh
Sum of electronic and thermal Energies -969.034583 Eh
Sum of electronic and thermal Enthalpies -969.033639 Eh
Sum of electronic and thermal Free Energies -969.101796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4760 2.0824 -0.6328 4.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8300 -110.2851 -116.9001 -20.0707 -0.5601 1.8922

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