GENERAL INFO

Title: 000147648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 3
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: -777.795966080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7866 -8.1043 -0.7300 8.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3669 -97.7413 -92.4309 10.6776 2.4521 -3.8955

JOB |

Energies

Energy Value Units
SCF Done: -777.795978320 Eh
Zero-point correction 0.226124 Eh
Thermal correction to Energy 0.241624 Eh
Thermal correction to Enthalpy 0.242568 Eh
Thermal correction to Gibbs Free Energy 0.182571 Eh
Sum of electronic and zero-point Energies -777.569854 Eh
Sum of electronic and thermal Energies -777.554354 Eh
Sum of electronic and thermal Enthalpies -777.553410 Eh
Sum of electronic and thermal Free Energies -777.613407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9914 8.0790 0.7609 8.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6799 -99.5772 -92.4773 -10.6977 -2.3884 -3.9882

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