GENERAL INFO

Title: 000259367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O4
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: -970.757266583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0154 -0.1450 3.6268 6.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0365 -98.2427 -113.5895 -1.1572 -3.2543 -1.9836

JOB |

Energies

Energy Value Units
SCF Done: -970.757222556 Eh
Zero-point correction 0.313148 Eh
Thermal correction to Energy 0.335705 Eh
Thermal correction to Enthalpy 0.336649 Eh
Thermal correction to Gibbs Free Energy 0.258043 Eh
Sum of electronic and zero-point Energies -970.444075 Eh
Sum of electronic and thermal Energies -970.421517 Eh
Sum of electronic and thermal Enthalpies -970.420573 Eh
Sum of electronic and thermal Free Energies -970.499179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3245 -0.8880 -4.3409 6.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1758 -100.9373 -113.9416 8.6795 0.5893 2.3600

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