GENERAL INFO

Title: 000269027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O3
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: -647.551082630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2525 3.4504 -3.2093 4.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6591 -86.5546 -79.1004 2.3025 0.4441 1.6966

JOB |

Energies

Energy Value Units
SCF Done: -647.551044778 Eh
Zero-point correction 0.222075 Eh
Thermal correction to Energy 0.234809 Eh
Thermal correction to Enthalpy 0.235753 Eh
Thermal correction to Gibbs Free Energy 0.182458 Eh
Sum of electronic and zero-point Energies -647.328969 Eh
Sum of electronic and thermal Energies -647.316236 Eh
Sum of electronic and thermal Enthalpies -647.315292 Eh
Sum of electronic and thermal Free Energies -647.368586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0905 -3.2325 3.4838 4.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5331 -86.7826 -79.5492 -1.5379 -0.2535 2.5266

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