GENERAL INFO

Title: 000215071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O3
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: -815.877010501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8756 2.9300 -0.7691 4.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7632 -103.0497 -97.9003 12.5793 5.9864 1.2228

JOB |

Energies

Energy Value Units
SCF Done: -815.877015915 Eh
Zero-point correction 0.232569 Eh
Thermal correction to Energy 0.248663 Eh
Thermal correction to Enthalpy 0.249608 Eh
Thermal correction to Gibbs Free Energy 0.188279 Eh
Sum of electronic and zero-point Energies -815.644447 Eh
Sum of electronic and thermal Energies -815.628353 Eh
Sum of electronic and thermal Enthalpies -815.627408 Eh
Sum of electronic and thermal Free Energies -815.688737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9200 -2.9222 0.5386 4.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7750 -103.7514 -97.3804 -11.7515 -6.4811 1.6333

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