GENERAL INFO

Title: 000198931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 3 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -666.050878569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7137 -0.2072 0.4057 4.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3879 -68.9303 -79.8313 -0.7167 -2.1294 -2.3736

JOB |

Energies

Energy Value Units
SCF Done: -666.050914622 Eh
Zero-point correction 0.251701 Eh
Thermal correction to Energy 0.265423 Eh
Thermal correction to Enthalpy 0.266367 Eh
Thermal correction to Gibbs Free Energy 0.209638 Eh
Sum of electronic and zero-point Energies -665.799213 Eh
Sum of electronic and thermal Energies -665.785491 Eh
Sum of electronic and thermal Enthalpies -665.784547 Eh
Sum of electronic and thermal Free Energies -665.841276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0608 0.2394 0.2081 4.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2674 -69.3496 -79.7472 -0.8509 1.4228 3.1721

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