GENERAL INFO

Title: 000213358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3O3
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: -777.695434975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9247 -3.6908 1.4392 4.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7119 -100.6494 -92.5988 -1.6947 18.8774 9.8824

JOB |

Energies

Energy Value Units
SCF Done: -777.695402185 Eh
Zero-point correction 0.222309 Eh
Thermal correction to Energy 0.238499 Eh
Thermal correction to Enthalpy 0.239443 Eh
Thermal correction to Gibbs Free Energy 0.177866 Eh
Sum of electronic and zero-point Energies -777.473093 Eh
Sum of electronic and thermal Energies -777.456903 Eh
Sum of electronic and thermal Enthalpies -777.455959 Eh
Sum of electronic and thermal Free Energies -777.517536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4038 2.5741 2.6450 4.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3077 -97.7204 -94.2627 19.8791 -3.4862 -8.2675

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