GENERAL INFO

Title: 000216873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O3
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: -817.115397351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9859 2.4304 1.4878 4.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8916 -101.5279 -93.5473 4.7715 9.7873 -1.1937

JOB |

Energies

Energy Value Units
SCF Done: -817.115373024 Eh
Zero-point correction 0.254026 Eh
Thermal correction to Energy 0.271766 Eh
Thermal correction to Enthalpy 0.272710 Eh
Thermal correction to Gibbs Free Energy 0.207879 Eh
Sum of electronic and zero-point Energies -816.861347 Eh
Sum of electronic and thermal Energies -816.843607 Eh
Sum of electronic and thermal Enthalpies -816.842663 Eh
Sum of electronic and thermal Free Energies -816.907494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9821 2.7657 -0.7008 4.1271

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3126 -101.6237 -93.9812 -7.3756 7.9755 -0.8333

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