GENERAL INFO

Title: 000263469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162421
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: -724.934593713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1318 -3.4723 1.3578 3.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1463 -87.5128 -91.7309 -4.7744 -2.9136 -0.2001

JOB |

Energies

Energy Value Units
SCF Done: -724.934618361 Eh
Zero-point correction 0.258374 Eh
Thermal correction to Energy 0.272861 Eh
Thermal correction to Enthalpy 0.273806 Eh
Thermal correction to Gibbs Free Energy 0.215081 Eh
Sum of electronic and zero-point Energies -724.676245 Eh
Sum of electronic and thermal Energies -724.661757 Eh
Sum of electronic and thermal Enthalpies -724.660813 Eh
Sum of electronic and thermal Free Energies -724.719538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2685 3.6864 0.5063 3.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6700 -88.3615 -91.4104 2.4961 4.3599 0.6412

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