GENERAL INFO

Title: 000053122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 3
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: -856.234774196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1148 -3.8855 -3.0876 8.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9718 -102.6072 -107.0954 -1.6248 -1.2211 0.8492

JOB |

Energies

Energy Value Units
SCF Done: -856.234763580 Eh
Zero-point correction 0.280664 Eh
Thermal correction to Energy 0.299328 Eh
Thermal correction to Enthalpy 0.300272 Eh
Thermal correction to Gibbs Free Energy 0.230422 Eh
Sum of electronic and zero-point Energies -855.954099 Eh
Sum of electronic and thermal Energies -855.935436 Eh
Sum of electronic and thermal Enthalpies -855.934492 Eh
Sum of electronic and thermal Free Energies -856.004341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1660 -4.1036 -2.6563 8.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4044 -102.5780 -107.3279 -0.4528 -1.8120 0.5657

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