GENERAL INFO

Title: 000268112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3O3
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: -857.545849832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0287 1.3138 1.4722 6.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1705 -115.6820 -105.6376 6.6802 6.1090 0.9435

JOB |

Energies

Energy Value Units
SCF Done: -857.545911992 Eh
Zero-point correction 0.303220 Eh
Thermal correction to Energy 0.322976 Eh
Thermal correction to Enthalpy 0.323920 Eh
Thermal correction to Gibbs Free Energy 0.253102 Eh
Sum of electronic and zero-point Energies -857.242692 Eh
Sum of electronic and thermal Energies -857.222936 Eh
Sum of electronic and thermal Enthalpies -857.221992 Eh
Sum of electronic and thermal Free Energies -857.292810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0342 1.8451 -0.6590 6.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9502 -114.6590 -107.6670 -7.1716 2.0563 -3.1767

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