GENERAL INFO

Title: 000247883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O3
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: -686.893931390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2406 -0.9972 0.1947 3.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1306 -89.0620 -80.5241 1.6314 0.0708 1.3752

JOB |

Energies

Energy Value Units
SCF Done: -686.893892856 Eh
Zero-point correction 0.250260 Eh
Thermal correction to Energy 0.265457 Eh
Thermal correction to Enthalpy 0.266401 Eh
Thermal correction to Gibbs Free Energy 0.206841 Eh
Sum of electronic and zero-point Energies -686.643633 Eh
Sum of electronic and thermal Energies -686.628436 Eh
Sum of electronic and thermal Enthalpies -686.627492 Eh
Sum of electronic and thermal Free Energies -686.687052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1399 1.2804 -0.2009 3.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2447 -88.6962 -80.4960 -2.1729 0.0340 1.2705

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