GENERAL INFO

Title: 000217607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133682
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: -857.459252189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2998 -0.3471 -0.7181 1.5250

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4738 -98.1632 -107.7195 4.0402 1.8786 -2.9702

JOB |

Energies

Energy Value Units
SCF Done: -857.459241725 Eh
Zero-point correction 0.305784 Eh
Thermal correction to Energy 0.324096 Eh
Thermal correction to Enthalpy 0.325040 Eh
Thermal correction to Gibbs Free Energy 0.257976 Eh
Sum of electronic and zero-point Energies -857.153457 Eh
Sum of electronic and thermal Energies -857.135146 Eh
Sum of electronic and thermal Enthalpies -857.134202 Eh
Sum of electronic and thermal Free Energies -857.201266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2775 -0.4853 -0.6760 1.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3667 -99.5303 -106.7270 4.6990 1.4307 -4.4344

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