GENERAL INFO

Title: 000236029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136744
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: -857.481039982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0883 5.6223 -1.1106 5.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4171 -105.0824 -108.4760 -16.7477 10.0410 2.6792

JOB |

Energies

Energy Value Units
SCF Done: -857.481028090 Eh
Zero-point correction 0.302186 Eh
Thermal correction to Energy 0.322217 Eh
Thermal correction to Enthalpy 0.323161 Eh
Thermal correction to Gibbs Free Energy 0.252022 Eh
Sum of electronic and zero-point Energies -857.178842 Eh
Sum of electronic and thermal Energies -857.158811 Eh
Sum of electronic and thermal Enthalpies -857.157867 Eh
Sum of electronic and thermal Free Energies -857.229006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2870 5.6416 -0.9709 5.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6669 -107.8530 -109.0129 -15.5921 8.1735 3.6229

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