GENERAL INFO

Title: 000221791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130501
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: -552.599061782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7719 5.0311 3.1548 6.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4589 -73.9466 -73.2503 13.9455 9.5577 0.6762

JOB |

Energies

Energy Value Units
SCF Done: -552.599103524 Eh
Zero-point correction 0.229764 Eh
Thermal correction to Energy 0.242613 Eh
Thermal correction to Enthalpy 0.243557 Eh
Thermal correction to Gibbs Free Energy 0.190073 Eh
Sum of electronic and zero-point Energies -552.369340 Eh
Sum of electronic and thermal Energies -552.356490 Eh
Sum of electronic and thermal Enthalpies -552.355546 Eh
Sum of electronic and thermal Free Energies -552.409031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9600 5.2023 2.7374 6.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5634 -72.6461 -74.0531 15.2581 8.1348 0.4228

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