GENERAL INFO

Title: 000205809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O4
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: -931.523479653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4100 -4.0985 2.0871 4.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1622 -118.7368 -115.3668 -3.6878 7.4093 0.6397

JOB |

Energies

Energy Value Units
SCF Done: -931.523416729 Eh
Zero-point correction 0.286028 Eh
Thermal correction to Energy 0.305910 Eh
Thermal correction to Enthalpy 0.306854 Eh
Thermal correction to Gibbs Free Energy 0.237457 Eh
Sum of electronic and zero-point Energies -931.237389 Eh
Sum of electronic and thermal Energies -931.217507 Eh
Sum of electronic and thermal Enthalpies -931.216563 Eh
Sum of electronic and thermal Free Energies -931.285960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1960 -4.2287 -1.8440 4.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5735 -116.0624 -117.4887 7.0075 5.0549 -0.1884

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