GENERAL INFO

Title: 000274892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O3
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: -724.958884747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9315 1.9764 1.7721 3.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4267 -91.5782 -87.5205 11.7801 4.6827 5.1192

JOB |

Energies

Energy Value Units
SCF Done: -724.958883833 Eh
Zero-point correction 0.255576 Eh
Thermal correction to Energy 0.271800 Eh
Thermal correction to Enthalpy 0.272745 Eh
Thermal correction to Gibbs Free Energy 0.209827 Eh
Sum of electronic and zero-point Energies -724.703307 Eh
Sum of electronic and thermal Energies -724.687083 Eh
Sum of electronic and thermal Enthalpies -724.686139 Eh
Sum of electronic and thermal Free Energies -724.749057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8962 -2.0247 1.7556 3.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7151 -91.9335 -87.6648 12.7565 -5.0561 -5.0063

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