GENERAL INFO

Title: 000243030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15N3O
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: -514.553269023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7648 0.8348 -3.2657 3.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4054 -70.5113 -61.4452 0.7260 12.0842 2.6715

JOB |

Energies

Energy Value Units
SCF Done: -514.553306402 Eh
Zero-point correction 0.226215 Eh
Thermal correction to Energy 0.237826 Eh
Thermal correction to Enthalpy 0.238770 Eh
Thermal correction to Gibbs Free Energy 0.188541 Eh
Sum of electronic and zero-point Energies -514.327091 Eh
Sum of electronic and thermal Energies -514.315480 Eh
Sum of electronic and thermal Enthalpies -514.314536 Eh
Sum of electronic and thermal Free Energies -514.364766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1448 -0.2554 -3.2514 3.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3015 -69.8510 -67.0500 0.5327 -11.1276 -1.0970

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