GENERAL INFO

Title: 000198899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -588.796191508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0227 4.1285 2.4867 12.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3898 -59.3182 -65.4892 14.5569 2.2056 -1.5849

JOB |

Energies

Energy Value Units
SCF Done: -588.796201648 Eh
Zero-point correction 0.218022 Eh
Thermal correction to Energy 0.230696 Eh
Thermal correction to Enthalpy 0.231640 Eh
Thermal correction to Gibbs Free Energy 0.178718 Eh
Sum of electronic and zero-point Energies -588.578180 Eh
Sum of electronic and thermal Energies -588.565506 Eh
Sum of electronic and thermal Enthalpies -588.564562 Eh
Sum of electronic and thermal Free Energies -588.617484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7646 4.6102 -0.3184 10.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6988 -56.0641 -64.2711 15.5336 -0.8539 -0.2734

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