GENERAL INFO

Title: 000231701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139851
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: -686.876330399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6766 0.3601 -2.7366 2.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4557 -77.8222 -94.7036 -0.4036 -6.0604 -0.2742

JOB |

Energies

Energy Value Units
SCF Done: -686.876257034 Eh
Zero-point correction 0.251458 Eh
Thermal correction to Energy 0.265794 Eh
Thermal correction to Enthalpy 0.266738 Eh
Thermal correction to Gibbs Free Energy 0.209111 Eh
Sum of electronic and zero-point Energies -686.624799 Eh
Sum of electronic and thermal Energies -686.610463 Eh
Sum of electronic and thermal Enthalpies -686.609519 Eh
Sum of electronic and thermal Free Energies -686.667146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0347 2.1648 1.5216 2.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7057 -84.5355 -85.3469 -4.9016 -5.3082 -7.1207

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