GENERAL INFO

Title: 000263647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N3O
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: -552.577645321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9237 -5.1641 -1.6690 5.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0228 -75.9478 -73.8489 9.8118 5.7169 1.5252

JOB |

Energies

Energy Value Units
SCF Done: -552.577618717 Eh
Zero-point correction 0.224205 Eh
Thermal correction to Energy 0.239443 Eh
Thermal correction to Enthalpy 0.240387 Eh
Thermal correction to Gibbs Free Energy 0.181349 Eh
Sum of electronic and zero-point Energies -552.353414 Eh
Sum of electronic and thermal Energies -552.338176 Eh
Sum of electronic and thermal Enthalpies -552.337232 Eh
Sum of electronic and thermal Free Energies -552.396270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4717 5.3704 1.1150 5.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7229 -71.9366 -75.5771 -13.0854 -1.7716 -0.7058

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