GENERAL INFO

Title: 000224014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3O2
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: -626.570157569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9548 2.5746 2.2320 3.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9084 -97.9935 -74.9903 14.3065 13.5607 -6.5663

JOB |

Energies

Energy Value Units
SCF Done: -626.570093568 Eh
Zero-point correction 0.208604 Eh
Thermal correction to Energy 0.222817 Eh
Thermal correction to Enthalpy 0.223761 Eh
Thermal correction to Gibbs Free Energy 0.165478 Eh
Sum of electronic and zero-point Energies -626.361489 Eh
Sum of electronic and thermal Energies -626.347277 Eh
Sum of electronic and thermal Enthalpies -626.346333 Eh
Sum of electronic and thermal Free Energies -626.404616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9889 1.7106 2.9357 3.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4835 -91.5664 -76.0885 7.0132 16.1773 -12.0093

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