GENERAL INFO

Title: 000004395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -589.698097511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4795 0.7391 -0.4685 3.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9590 -65.8635 -77.8929 -0.9726 -3.5663 -2.8298

JOB |

Energies

Energy Value Units
SCF Done: -589.698078268 Eh
Zero-point correction 0.225800 Eh
Thermal correction to Energy 0.240742 Eh
Thermal correction to Enthalpy 0.241686 Eh
Thermal correction to Gibbs Free Energy 0.181326 Eh
Sum of electronic and zero-point Energies -589.472278 Eh
Sum of electronic and thermal Energies -589.457336 Eh
Sum of electronic and thermal Enthalpies -589.456392 Eh
Sum of electronic and thermal Free Energies -589.516752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4327 0.8426 -0.6161 3.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9273 -65.5532 -78.5153 -0.9964 -2.5719 -2.1937

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