GENERAL INFO

Title: 000142021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 O 1
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: -590.642390373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7764 -3.6254 -1.6905 4.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5256 -74.4897 -79.6054 2.1404 0.3113 0.8099

JOB |

Energies

Energy Value Units
SCF Done: -590.642359608 Eh
Zero-point correction 0.234499 Eh
Thermal correction to Energy 0.248766 Eh
Thermal correction to Enthalpy 0.249710 Eh
Thermal correction to Gibbs Free Energy 0.193984 Eh
Sum of electronic and zero-point Energies -590.407861 Eh
Sum of electronic and thermal Energies -590.393594 Eh
Sum of electronic and thermal Enthalpies -590.392650 Eh
Sum of electronic and thermal Free Energies -590.448376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2497 -3.2371 1.6342 4.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5611 -75.4694 -79.7076 -1.8420 0.0324 -0.5753

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